Chemical ID: 4841292

CS(=O)(=O)N1CCSC1c2cccc(c2)Cl
Chemical ID:
4841292
Name [?]:
2-(3-chlorophenyl)-3-methylsulfonyl-thiazolidine
SMILES [?]:
CS(=O)(=O)N1CCSC1c2cccc(c2)Cl
InChi [?]:
None
InChi Info:
None

Chemical Details

Atom Count
Formula:C10H12ClNO2S2
All Atoms:16
Heavy Atoms:16
Chiral Atoms:2
ZAP Information [?]
Total:7.65709
Area:419.439
Solvation:-2.82889
Coulombic:-7.15028
Bond Count [?]
All:17
Single:12
Double:5
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:277.793
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:2.5
LogP (Chemaxon):1.94

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue
CS(=O)(=O)N1CCSC1c2cccc(c2)Cl PUBCHEM 3152941 PUBCHEM_IUPAC_TRADITIONAL_NAME 2-(3-chlorophenyl)-3-mesyl-thiazolidine
PUBCHEM_IUPAC_SYSTEMATIC_NAME 2-(3-chlorophenyl)-3-methylsulfonyl-1,3-thiazolidine
PUBCHEM_IUPAC_OPENEYE_NAME 2-(3-chlorophenyl)-3-methylsulfonyl-thiazolidine
PUBCHEM_IUPAC_NAME 2-(3-chlorophenyl)-3-methylsulfonyl-1,3-thiazolidine
PUBCHEM_IUPAC_CAS_NAME 2-(3-chlorophenyl)-3-methylsulfonylthiazolidine
SPECS AQ-432/41436196 NAME 2-(3-chlorophenyl)-3-(methylsulfonyl)-1,3-thiazolidine

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue
CS(=O)(=O)N1CCSC1c2cccc(c2)Cl LIFE STOCK3S-49401 acceptors 3
clogp 2.641000000000000e+000
donors 0
id STOCK3S-49401
index SC
rotatable 2
supplier InterBioScreen
CGX CGX-3235822 ID CGX-3235822
Purity 100
Stock 6
AMBINTER 266500 Formula C10H12ClNO2S2
IDNUMBER F1222-0360
MOL_ID 266500
MolWeight 277.7833
SPECS AQ-432/41436196 H_ACCEPTORS 3
H_DONORS 0
IDNUMBER AQ-432/41436196
LOGP 1.740000000000000e+000
LOGS -2.815000000000000e+000
ROTATABLE_BONDS 2
ASINEX BAS_05946995 AVAILABLE 147
CACO2 4.673130000000000e+002
CLOGP 2.974000000000000e+000
CLUSTER 12906
CL_SIZE 4
CL_VAR 8.500000000000002e-003
CNS 1
CONDRINGS 0
FA 9.600000000000000e-001
FOSB 5.294120000000000e+001
HACCEPTORS 5
HDONORS 0
IDNUMBER BAS 05946995
LOGBB 6.200000000000000e-002
LOGSW -2.496000000000000e+000
N_O 3
PURITY 98
ROTBONDS 2
SW 8.865933000000001e+002
TPSA 7.106000000000000e+001
BAS_05946995 AVAILABLE 133
CACO2 4.673130000000000e+002
CLOGP 2.974000000000000e+000
CLUSTER 12475
CL_SIZE 4
CL_VAR 8.500000000000002e-003
CNS 1
CONDRINGS 0
FA 9.600000000000000e-001
FOSB 5.294120000000000e+001
HACCEPTORS 5
HDONORS 0
IDNUMBER BAS 05946995
LOGBB 6.200000000000000e-002
LOGSW -2.496000000000000e+000
N_O 3
PURITY 98
ROTBONDS 2
SW 8.865933000000001e+002
TPSA 7.106000000000000e+001
AMBINTER STOCK3S-49401 IDNUMBER STOCK3S-49401
acceptors 3
clogp 2.641000000000000e+000
donors 0
index SC
rotatable 2
supplier Company
RYAN STOCK3S-49401 acceptors 3
clogp 2.641000000000000e+000
code STOCK3S-49401
donors 0
index SC
rotatable 2
supplier InterBioScreen
F1222-0360 INFO STOCK
LOGP 1.815000000000000e+000
WEIGHT 143
code F1222-0360
AMBINTER F1222-0360 IDNUMBER F1222-0360
INFO STOCK
LOGP 1.815000000000000e+000
WEIGHT 143
PUBCHEM 3152941 PUBCHEM_ATOM_DEF_STEREO_COUNT 0
PUBCHEM_ATOM_UDEF_STEREO_COUNT 1
PUBCHEM_BONDANNOTATIONS 10 12 8 10 13 8 12 14 8 13 15 8 14 16 8 15 16 8 7 10 3
PUBCHEM_BOND_DEF_STEREO_COUNT 0
PUBCHEM_BOND_UDEF_STEREO_COUNT 0
PUBCHEM_CACTVS_COMPLEXITY 341
PUBCHEM_CACTVS_HBOND_ACCEPTOR 3
PUBCHEM_CACTVS_HBOND_DONOR 0
PUBCHEM_CACTVS_ROTATABLE_BOND 2
PUBCHEM_CACTVS_SUBSKEYS AAADccByMABkAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHAYAQAAADALFWCSyAIIAAAqAAiBCAHCCAABgBRAIiAAIBogIICKhkxGEIAhggACoiAcQgAAOAAAAIAAAAAAAAABAAAAAAAAAAAAAAA==
PUBCHEM_CACTVS_TAUTO_COUNT 1
PUBCHEM_CACTVS_TPSA 37.4
PUBCHEM_CACTVS_XLOGP 2.5
PUBCHEM_COMPONENT_COUNT 1
PUBCHEM_COMPOUND_CANONICALIZED 1
PUBCHEM_COMPOUND_CID 3152941
PUBCHEM_EXACT_MASS 276.999798
PUBCHEM_HEAVY_ATOM_COUNT 16
PUBCHEM_ISOTOPIC_ATOM_COUNT 0
PUBCHEM_MOLECULAR_FORMULA C10H12ClNO2S2
PUBCHEM_MOLECULAR_WEIGHT 277.79078
PUBCHEM_MONOISOTOPIC_WEIGHT 276.999798
PUBCHEM_NIST_INCHI InChI=1/C10H12ClNO2S2/c1-16(13,14)12-5-6-15-10(12)8-3-2-4-9(11)7-8/h2-4,7,10H,5-6H2,1H3
PUBCHEM_OPENEYE_CAN_SMILES CS(=O)(=O)N1CCSC1C2=CC(=CC=C2)Cl
PUBCHEM_OPENEYE_ISO_SMILES CS(=O)(=O)N1CCSC1C2=CC(=CC=C2)Cl
PUBCHEM_TOTAL_CHARGE 0