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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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).