2-(phenylsulfanylmethyl)cyclohexane-1-carboxylic acid

C14H18O2S — CID 12725301

IUPAC2-(phenylsulfanylmethyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1CSc1ccccc1
InChIInChI=1S/C14H18O2S/c15-14(16)13-9-5-4-6-11(13)10-17-12-7-2-1-3-8-12/h1-3,7-8,11,13H,4-6,9-10H2,(H,15,16)
InChIKeyIMHSDNULRKCRML-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.67
Rot. Bonds4

About 2-(phenylsulfanylmethyl)cyclohexane-1-carboxylic acid

2-(phenylsulfanylmethyl)cyclohexane-1-carboxylic acid (PubChem CID 12725301) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is 2-(phenylsulfanylmethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(phenylsulfanylmethyl)cyclohexane-1-carboxylic acid
PubChem CID12725301
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name2-(phenylsulfanylmethyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1CSc1ccccc1
InChIInChI=1S/C14H18O2S/c15-14(16)13-9-5-4-6-11(13)10-17-12-7-2-1-3-8-12/h1-3,7-8,11,13H,4-6,9-10H2,(H,15,16)
InChIKeyIMHSDNULRKCRML-UHFFFAOYSA-N
XLogP3.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(phenylsulfanylmethyl)cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,8-Bis((phenylmethyl)thio)octanoic acid
CID 24770514
2-(3''-Ethylsulfanyl-biphenyl-4-yl)-propionic acid
CID 9817355
3-(2-Carboxy-ethylsulfanyl)-3-[2-(8-phenyl-octyl)-phenyl]-propionic acid
CID 9803418
Benzenepropanoic acid, beta-((2-carboxyethyl)thio)-2-(8-phenyloctyl)-, (betaS)-
CID 9868007
(R)-2-Acetylsulfanyl-3-biphenyl-4-yl-propionic acid
CID 9948275
Acetic acid, (o-(phenylthio)phenyl)-
CID 15211
Benzeneacetic acid, 4-((1-methylethyl)thio)-
CID 198975
Benzeneacetic acid, alpha-methyl-2-(phenylthio)-
CID 3041924
3,4-dihydro-2H-1-benzothiopyran-4-carboxylic acid
CID 188668
3-Phenyl-3-(phenylsulfanyl)propanoic acid
CID 224379
2-Phenyl-2-(phenylsulfanyl)acetic acid
CID 239605
(S)-2-acetylthio-3-phenylpropanoic acid
CID 10176891

Frequently Asked Questions

What is the IUPAC name of 2-(phenylsulfanylmethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(phenylsulfanylmethyl)cyclohexane-1-carboxylic acid (CID 12725301) is 2-(phenylsulfanylmethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(phenylsulfanylmethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(phenylsulfanylmethyl)cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1CSc1ccccc1.
What is the InChIKey of 2-(phenylsulfanylmethyl)cyclohexane-1-carboxylic acid?
The InChIKey is IMHSDNULRKCRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c15-14(16)13-9-5-4-6-11(13)10-17-12-7-2-1-3-8-12/h1-3,7-8,11,13H,4-6,9-10H2,(H,15,16).
What are the key properties of 2-(phenylsulfanylmethyl)cyclohexane-1-carboxylic acid?
2-(phenylsulfanylmethyl)cyclohexane-1-carboxylic acid has a molecular weight of 250.36 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylsulfanylmethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 12725301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).