1-(3-methylcyclohexyl)sulfanylcyclopentane-1-carboxylic acid

C13H22O2S — CID 115000251

IUPAC1-(3-methylcyclohexyl)sulfanylcyclopentane-1-carboxylic acid
SMILESCC1CCCC(SC2(C(=O)O)CCCC2)C1
InChIInChI=1S/C13H22O2S/c1-10-5-4-6-11(9-10)16-13(12(14)15)7-2-3-8-13/h10-11H,2-9H2,1H3,(H,14,15)
InChIKeyIKEYEQYNKWRASH-UHFFFAOYSA-N
MW242.38 g/mol
LogP3.70
Rot. Bonds3

About 1-(3-methylcyclohexyl)sulfanylcyclopentane-1-carboxylic acid

1-(3-methylcyclohexyl)sulfanylcyclopentane-1-carboxylic acid (PubChem CID 115000251) has the molecular formula C13H22O2S and a molecular weight of 242.38 g/mol. Its IUPAC name is 1-(3-methylcyclohexyl)sulfanylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylcyclohexyl)sulfanylcyclopentane-1-carboxylic acid
PubChem CID115000251
Molecular FormulaC13H22O2S
Molecular Weight242.38 g/mol
Exact Mass242.13
IUPAC Name1-(3-methylcyclohexyl)sulfanylcyclopentane-1-carboxylic acid
SMILESCC1CCCC(SC2(C(=O)O)CCCC2)C1
InChIInChI=1S/C13H22O2S/c1-10-5-4-6-11(9-10)16-13(12(14)15)7-2-3-8-13/h10-11H,2-9H2,1H3,(H,14,15)
InChIKeyIKEYEQYNKWRASH-UHFFFAOYSA-N
XLogP3.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.38
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylcyclohexyl)sulfanylcyclopentane-1-carboxylic acid?
The IUPAC name of 1-(3-methylcyclohexyl)sulfanylcyclopentane-1-carboxylic acid (CID 115000251) is 1-(3-methylcyclohexyl)sulfanylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(3-methylcyclohexyl)sulfanylcyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(3-methylcyclohexyl)sulfanylcyclopentane-1-carboxylic acid is CC1CCCC(SC2(C(=O)O)CCCC2)C1.
What is the InChIKey of 1-(3-methylcyclohexyl)sulfanylcyclopentane-1-carboxylic acid?
The InChIKey is IKEYEQYNKWRASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2S/c1-10-5-4-6-11(9-10)16-13(12(14)15)7-2-3-8-13/h10-11H,2-9H2,1H3,(H,14,15).
What are the key properties of 1-(3-methylcyclohexyl)sulfanylcyclopentane-1-carboxylic acid?
1-(3-methylcyclohexyl)sulfanylcyclopentane-1-carboxylic acid has a molecular weight of 242.38 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylcyclohexyl)sulfanylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 115000251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).