2-(ethylsulfanylmethyl)benzoic acid

C10H12O2S — CID 12757760

IUPAC2-(ethylsulfanylmethyl)benzoic acid
SMILESCCSCc1ccccc1C(=O)O
InChIInChI=1S/C10H12O2S/c1-2-13-7-8-5-3-4-6-9(8)10(11)12/h3-6H,2,7H2,1H3,(H,11,12)
InChIKeyRVXITNAXCDFMOI-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.64
Rot. Bonds4

About 2-(ethylsulfanylmethyl)benzoic acid

2-(ethylsulfanylmethyl)benzoic acid (PubChem CID 12757760) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is 2-(ethylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name2-(ethylsulfanylmethyl)benzoic acid
PubChem CID12757760
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Name2-(ethylsulfanylmethyl)benzoic acid
SMILESCCSCc1ccccc1C(=O)O
InChIInChI=1S/C10H12O2S/c1-2-13-7-8-5-3-4-6-9(8)10(11)12/h3-6H,2,7H2,1H3,(H,11,12)
InChIKeyRVXITNAXCDFMOI-UHFFFAOYSA-N
XLogP2.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(ethylsulfanylmethyl)-2-fluorobenzoic acid
CID 107119816
2-[(2-amino-2-oxoethyl)sulfanylmethyl]benzoic acid
CID 82177510
ethane;2-(methylsulfanylmethyl)benzoic acid
CID 145108168
2-[(2-fluorophenyl)methylsulfanylmethyl]benzoic acid
CID 82177981
2-ethylbenzoic acid;tungsten
CID 23518478
2-[[2-oxo-2-(propylamino)ethyl]sulfanylmethyl]benzoic acid
CID 82178538
2-(ethylsulfanylmethyl)-N-[(1R)-1-phenylethyl]benzamide
CID 167985714
2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]benzoic acid
CID 43423006
2-[(4-chlorophenyl)methylsulfanylmethyl]benzoic acid
CID 82177923
2-(2-cyanoethylsulfanylmethyl)benzoic acid
CID 18762382
2-[(2-cyanophenyl)methylsulfanylmethyl]benzoic acid
CID 82178025
2-[(3-methylphenyl)methylsulfanylmethyl]benzoic acid
CID 62769683

Frequently Asked Questions

What is the IUPAC name of 2-(ethylsulfanylmethyl)benzoic acid?
The IUPAC name of 2-(ethylsulfanylmethyl)benzoic acid (CID 12757760) is 2-(ethylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 2-(ethylsulfanylmethyl)benzoic acid?
The canonical SMILES for 2-(ethylsulfanylmethyl)benzoic acid is CCSCc1ccccc1C(=O)O.
What is the InChIKey of 2-(ethylsulfanylmethyl)benzoic acid?
The InChIKey is RVXITNAXCDFMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-2-13-7-8-5-3-4-6-9(8)10(11)12/h3-6H,2,7H2,1H3,(H,11,12).
What are the key properties of 2-(ethylsulfanylmethyl)benzoic acid?
2-(ethylsulfanylmethyl)benzoic acid has a molecular weight of 196.27 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 12757760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).