2-(3-methylcyclohexyl)sulfanylbenzoic acid

C14H18O2S — CID 62721517

IUPAC2-(3-methylcyclohexyl)sulfanylbenzoic acid
SMILESCC1CCCC(Sc2ccccc2C(=O)O)C1
InChIInChI=1S/C14H18O2S/c1-10-5-4-6-11(9-10)17-13-8-3-2-7-12(13)14(15)16/h2-3,7-8,10-11H,4-6,9H2,1H3,(H,15,16)
InChIKeyLOETUVIMNUICRJ-UHFFFAOYSA-N
MW250.36 g/mol
LogP4.06
Rot. Bonds3

About 2-(3-methylcyclohexyl)sulfanylbenzoic acid

2-(3-methylcyclohexyl)sulfanylbenzoic acid (PubChem CID 62721517) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is 2-(3-methylcyclohexyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-(3-methylcyclohexyl)sulfanylbenzoic acid
PubChem CID62721517
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name2-(3-methylcyclohexyl)sulfanylbenzoic acid
SMILESCC1CCCC(Sc2ccccc2C(=O)O)C1
InChIInChI=1S/C14H18O2S/c1-10-5-4-6-11(9-10)17-13-8-3-2-7-12(13)14(15)16/h2-3,7-8,10-11H,4-6,9H2,1H3,(H,15,16)
InChIKeyLOETUVIMNUICRJ-UHFFFAOYSA-N
XLogP4.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(3-methylcyclohexyl)sulfanylphenyl]ethanone
CID 62721722
3-(3-methylcyclohexyl)sulfanyl-2-nitrobenzoic acid
CID 115542654
2-(3,4-dimethylcyclohexyl)sulfanylbenzoic acid
CID 64739748
6-methyl-4-(3-methylcyclohexyl)sulfanylpyridine-3-carboxylic acid
CID 81239015
(1R)-1-[2-(3-methylcyclohexyl)sulfanylphenyl]ethanol
CID 78951607
2-(oxan-4-ylsulfanyl)benzoic acid
CID 62995870
2-methyl-6-(3-methylcyclohexyl)sulfanylaniline
CID 79147333
5-(3-methylcyclohexyl)sulfanyl-2-nitrobenzoic acid
CID 62720797
1-[4-bromo-2-(3-methylcyclohexyl)sulfanylphenyl]ethanone
CID 82972468
4-methyl-2-(3-methylcyclohexyl)sulfanylpyrimidine-5-carboxylic acid
CID 83184965
ethyl 2-(2-cyclobutylsulfanylphenyl)-2-oxoacetate
CID 117415561
5-chloro-2-(3-methylcyclohexyl)sulfanylpyridine-4-carboxylic acid
CID 114920127

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylcyclohexyl)sulfanylbenzoic acid?
The IUPAC name of 2-(3-methylcyclohexyl)sulfanylbenzoic acid (CID 62721517) is 2-(3-methylcyclohexyl)sulfanylbenzoic acid.
What is the SMILES notation for 2-(3-methylcyclohexyl)sulfanylbenzoic acid?
The canonical SMILES for 2-(3-methylcyclohexyl)sulfanylbenzoic acid is CC1CCCC(Sc2ccccc2C(=O)O)C1.
What is the InChIKey of 2-(3-methylcyclohexyl)sulfanylbenzoic acid?
The InChIKey is LOETUVIMNUICRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c1-10-5-4-6-11(9-10)17-13-8-3-2-7-12(13)14(15)16/h2-3,7-8,10-11H,4-6,9H2,1H3,(H,15,16).
What are the key properties of 2-(3-methylcyclohexyl)sulfanylbenzoic acid?
2-(3-methylcyclohexyl)sulfanylbenzoic acid has a molecular weight of 250.36 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylcyclohexyl)sulfanylbenzoic acid is sourced from PubChem (CID 62721517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).