2-(3-methylphenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid

C17H24O2S — CID 63531338

IUPAC2-(3-methylphenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid
SMILESCCCC1CCC(C(=O)O)C(Sc2cccc(C)c2)C1
InChIInChI=1S/C17H24O2S/c1-3-5-13-8-9-15(17(18)19)16(11-13)20-14-7-4-6-12(2)10-14/h4,6-7,10,13,15-16H,3,5,8-9,11H2,1-2H3,(H,18,19)
InChIKeyQBGMSBQCLLKUMZ-UHFFFAOYSA-N
MW292.44 g/mol
LogP4.76
Rot. Bonds5

About 2-(3-methylphenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid

2-(3-methylphenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid (PubChem CID 63531338) has the molecular formula C17H24O2S and a molecular weight of 292.44 g/mol. Its IUPAC name is 2-(3-methylphenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-methylphenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid
PubChem CID63531338
Molecular FormulaC17H24O2S
Molecular Weight292.44 g/mol
Exact Mass292.15
IUPAC Name2-(3-methylphenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid
SMILESCCCC1CCC(C(=O)O)C(Sc2cccc(C)c2)C1
InChIInChI=1S/C17H24O2S/c1-3-5-13-8-9-15(17(18)19)16(11-13)20-14-7-4-6-12(2)10-14/h4,6-7,10,13,15-16H,3,5,8-9,11H2,1-2H3,(H,18,19)
InChIKeyQBGMSBQCLLKUMZ-UHFFFAOYSA-N
XLogP4.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-(3-methylphenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid (CID 63531338) is 2-(3-methylphenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(3-methylphenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(3-methylphenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid is CCCC1CCC(C(=O)O)C(Sc2cccc(C)c2)C1.
What is the InChIKey of 2-(3-methylphenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid?
The InChIKey is QBGMSBQCLLKUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2S/c1-3-5-13-8-9-15(17(18)19)16(11-13)20-14-7-4-6-12(2)10-14/h4,6-7,10,13,15-16H,3,5,8-9,11H2,1-2H3,(H,18,19).
What are the key properties of 2-(3-methylphenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid?
2-(3-methylphenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid has a molecular weight of 292.44 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 63531338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).