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Chemical ID: 5078533
Chemical ID:
5078533
Name [?]:
2-[(4-chlorophenyl)thiocarbamoylsulfanyl]propanoic acid
SMILES [?]:
CC(C(=O)O)SC(=S)Nc1ccc(cc1)Cl
InChi [?]:
InChI=1/C10H10ClNO2S2/c1-6(9(13)14)16-10(15)12-8-4-2-7(11)3-5-8/h2-6H,1H3,(H,12,15)(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,12,14,11,15,2,13,10,3,7,16,9,4,5,8,6/E:(2,3)(4,5)(13,14)/rA:16cCCCOOSCSNCCCCCCCl/rB:s1;s2;d3;s3;s2;s6;d7;s7;s9;s10;d11;s12;d13;d10s14;s13;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H10ClNO2S2 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.91708 |
Area: | 437.541 |
Solvation: | -2.02145 |
Coulombic: | -40.2977 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 275.777 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 2.34 |
LogP (Chemaxon): | 3.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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