3-[(1-hydroxycyclohexyl)methylsulfanyl]-2-methylpropanoic acid

C11H20O3S — CID 65208135

IUPAC3-[(1-hydroxycyclohexyl)methylsulfanyl]-2-methylpropanoic acid
SMILESCC(CSCC1(O)CCCCC1)C(=O)O
InChIInChI=1S/C11H20O3S/c1-9(10(12)13)7-15-8-11(14)5-3-2-4-6-11/h9,14H,2-8H2,1H3,(H,12,13)
InChIKeyCOCKCFIVOHNQQM-UHFFFAOYSA-N
MW232.34 g/mol
LogP2.14
Rot. Bonds5

About 3-[(1-hydroxycyclohexyl)methylsulfanyl]-2-methylpropanoic acid

3-[(1-hydroxycyclohexyl)methylsulfanyl]-2-methylpropanoic acid (PubChem CID 65208135) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is 3-[(1-hydroxycyclohexyl)methylsulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(1-hydroxycyclohexyl)methylsulfanyl]-2-methylpropanoic acid
PubChem CID65208135
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Name3-[(1-hydroxycyclohexyl)methylsulfanyl]-2-methylpropanoic acid
SMILESCC(CSCC1(O)CCCCC1)C(=O)O
InChIInChI=1S/C11H20O3S/c1-9(10(12)13)7-15-8-11(14)5-3-2-4-6-11/h9,14H,2-8H2,1H3,(H,12,13)
InChIKeyCOCKCFIVOHNQQM-UHFFFAOYSA-N
XLogP2.14
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(1-hydroxycyclohexyl)methylsulfanyl]-2-methylpropanoic 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 3-[(1-hydroxycyclohexyl)methylsulfanyl]-2-methylpropanoic acid?
The IUPAC name of 3-[(1-hydroxycyclohexyl)methylsulfanyl]-2-methylpropanoic acid (CID 65208135) is 3-[(1-hydroxycyclohexyl)methylsulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(1-hydroxycyclohexyl)methylsulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[(1-hydroxycyclohexyl)methylsulfanyl]-2-methylpropanoic acid is CC(CSCC1(O)CCCCC1)C(=O)O.
What is the InChIKey of 3-[(1-hydroxycyclohexyl)methylsulfanyl]-2-methylpropanoic acid?
The InChIKey is COCKCFIVOHNQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S/c1-9(10(12)13)7-15-8-11(14)5-3-2-4-6-11/h9,14H,2-8H2,1H3,(H,12,13).
What are the key properties of 3-[(1-hydroxycyclohexyl)methylsulfanyl]-2-methylpropanoic acid?
3-[(1-hydroxycyclohexyl)methylsulfanyl]-2-methylpropanoic acid has a molecular weight of 232.34 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-hydroxycyclohexyl)methylsulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 65208135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).