2-(4-hydroxybutan-2-ylsulfanyl)-4-methylcyclohexane-1-carboxylic acid

C12H22O3S — CID 66137766

IUPAC2-(4-hydroxybutan-2-ylsulfanyl)-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)C(SC(C)CCO)C1
InChIInChI=1S/C12H22O3S/c1-8-3-4-10(12(14)15)11(7-8)16-9(2)5-6-13/h8-11,13H,3-7H2,1-2H3,(H,14,15)
InChIKeyDNAXDJMGINJYJM-UHFFFAOYSA-N
MW246.37 g/mol
LogP2.38
Rot. Bonds5

About 2-(4-hydroxybutan-2-ylsulfanyl)-4-methylcyclohexane-1-carboxylic acid

2-(4-hydroxybutan-2-ylsulfanyl)-4-methylcyclohexane-1-carboxylic acid (PubChem CID 66137766) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is 2-(4-hydroxybutan-2-ylsulfanyl)-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-hydroxybutan-2-ylsulfanyl)-4-methylcyclohexane-1-carboxylic acid
PubChem CID66137766
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name2-(4-hydroxybutan-2-ylsulfanyl)-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)C(SC(C)CCO)C1
InChIInChI=1S/C12H22O3S/c1-8-3-4-10(12(14)15)11(7-8)16-9(2)5-6-13/h8-11,13H,3-7H2,1-2H3,(H,14,15)
InChIKeyDNAXDJMGINJYJM-UHFFFAOYSA-N
XLogP2.38
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(4-hydroxybutan-2-ylsulfanyl)-4-methylcyclohexane-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

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxybutan-2-ylsulfanyl)-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-(4-hydroxybutan-2-ylsulfanyl)-4-methylcyclohexane-1-carboxylic acid (CID 66137766) is 2-(4-hydroxybutan-2-ylsulfanyl)-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(4-hydroxybutan-2-ylsulfanyl)-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(4-hydroxybutan-2-ylsulfanyl)-4-methylcyclohexane-1-carboxylic acid is CC1CCC(C(=O)O)C(SC(C)CCO)C1.
What is the InChIKey of 2-(4-hydroxybutan-2-ylsulfanyl)-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is DNAXDJMGINJYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-8-3-4-10(12(14)15)11(7-8)16-9(2)5-6-13/h8-11,13H,3-7H2,1-2H3,(H,14,15).
What are the key properties of 2-(4-hydroxybutan-2-ylsulfanyl)-4-methylcyclohexane-1-carboxylic acid?
2-(4-hydroxybutan-2-ylsulfanyl)-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 246.37 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxybutan-2-ylsulfanyl)-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 66137766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).