S3C

(2Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid

Created:	2014-04-08
Last modified:	2014-11-19

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5 entries where S3C is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	20
Chiral Atom Count	0
Bond Count	20
Aromatic Bond Count	6

2D diagram of S3C

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Chemical Component Summary
Name	(2Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid
Systematic Name (OpenEye OEToolkits)	(Z)-2-sulfanyl-3-[2,3,6-tris(chloranyl)phenyl]prop-2-enoic acid
Formula	C₉ H₅ Cl₃ O₂ S
Molecular Weight	283.559
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1c(\C=C(/S)C(=O)O)c(Cl)ccc1Cl
SMILES	CACTVS	3.385	OC(=O)C(S)=Cc1c(Cl)ccc(Cl)c1Cl
SMILES	OpenEye OEToolkits	1.7.6	c1cc(c(c(c1Cl)C=C(C(=O)O)S)Cl)Cl
Canonical SMILES	CACTVS	3.385	OC(=O)\C(S)=C\c1c(Cl)ccc(Cl)c1Cl
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(c(c(c1Cl)/C=C(/C(=O)O)\S)Cl)Cl
InChI	InChI	1.03	InChI=1S/C9H5Cl3O2S/c10-5-1-2-6(11)8(12)4(5)3-7(15)9(13)14/h1-3,15H,(H,13,14)/b7-3-
InChIKey	InChI	1.03	ZCOCHUAGSBNGCP-CLTKARDFSA-N

Related Resource References

Resource Name	Reference
PubChem	85470635
ChEMBL	CHEMBL3792857

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