ChemDB: Chemical Search
Download
Chemical ID: 4770030
Chemical ID:
4770030
Name [?]:
ethyl 2-[(4-chlorophenyl)thiocarbamoylsulfanyl]acetate
SMILES [?]:
CCOC(=O)CSC(=S)Nc1ccc(cc1)Cl
InChi [?]:
InChI=1/C11H12ClNO2S2/c1-2-15-10(14)7-17-11(16)13-9-5-3-8(12)4-6-9/h3-6H,2,7H2,1H3,(H,13,16)
InChi Info:
AuxInfo=1/1/N:1,2,13,15,12,16,6,14,11,4,8,17,10,5,3,9,7/E:(3,4)(5,6)/rA:17nCCOCOCSCSNCCCCCCCl/rB:s1;s2;s3;d4;s4;s6;s7;d8;s8;s10;s11;d12;s13;d14;d11s15;s14;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H12ClNO2S2 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.98967 |
Area: | 483.881 |
Solvation: | -2.10736 |
Coulombic: | -31.9572 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 289.803 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.79 |
LogP (Chemaxon): | 3.51 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|