81M

4-(ethylsulfanyl)benzoic acid

Created:	2016-12-14
Last modified:	2018-06-13

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2 entries where 81M is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	22
Chiral Atom Count	0
Bond Count	22
Aromatic Bond Count	6

2D diagram of 81M

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Chemical Component Summary
Name	4-(ethylsulfanyl)benzoic acid
Systematic Name (OpenEye OEToolkits)	4-ethylsulfanylbenzoic acid
Formula	C₉ H₁₀ O₂ S
Molecular Weight	182.239
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(O)(c1ccc(SCC)cc1)=O
SMILES	CACTVS	3.385	CCSc1ccc(cc1)C(O)=O
SMILES	OpenEye OEToolkits	2.0.6	CCSc1ccc(cc1)C(=O)O
Canonical SMILES	CACTVS	3.385	CCSc1ccc(cc1)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.6	CCSc1ccc(cc1)C(=O)O
InChI	InChI	1.03	InChI=1S/C9H10O2S/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)
InChIKey	InChI	1.03	LDYCQBKCUOVGDA-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	83231

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