(3S)-3-amino-4-cyclohexyl-1-methylsulfanylbutan-2-one

C11H21NOS — CID 70305222

IUPAC(3S)-3-amino-4-cyclohexyl-1-methylsulfanylbutan-2-one
SMILESCSCC(=O)[C@@H](N)CC1CCCCC1
InChIInChI=1S/C11H21NOS/c1-14-8-11(13)10(12)7-9-5-3-2-4-6-9/h9-10H,2-8,12H2,1H3/t10-/m0/s1
InChIKeyOQXASHJZRNNLHM-JTQLQIEISA-N
MW215.36 g/mol
LogP2.22
Rot. Bonds5

About (3S)-3-amino-4-cyclohexyl-1-methylsulfanylbutan-2-one

(3S)-3-amino-4-cyclohexyl-1-methylsulfanylbutan-2-one (PubChem CID 70305222) has the molecular formula C11H21NOS and a molecular weight of 215.36 g/mol. Its IUPAC name is (3S)-3-amino-4-cyclohexyl-1-methylsulfanylbutan-2-one.

Molecular Properties

Compound Name(3S)-3-amino-4-cyclohexyl-1-methylsulfanylbutan-2-one
PubChem CID70305222
Molecular FormulaC11H21NOS
Molecular Weight215.36 g/mol
Exact Mass215.13
IUPAC Name(3S)-3-amino-4-cyclohexyl-1-methylsulfanylbutan-2-one
SMILESCSCC(=O)[C@@H](N)CC1CCCCC1
InChIInChI=1S/C11H21NOS/c1-14-8-11(13)10(12)7-9-5-3-2-4-6-9/h9-10H,2-8,12H2,1H3/t10-/m0/s1
InChIKeyOQXASHJZRNNLHM-JTQLQIEISA-N
XLogP2.22
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.36
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-3-amino-4-cyclohexyl-1-methylsulfanylbutan-2-one 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 (3S)-3-amino-4-cyclohexyl-1-methylsulfanylbutan-2-one?
The IUPAC name of (3S)-3-amino-4-cyclohexyl-1-methylsulfanylbutan-2-one (CID 70305222) is (3S)-3-amino-4-cyclohexyl-1-methylsulfanylbutan-2-one.
What is the SMILES notation for (3S)-3-amino-4-cyclohexyl-1-methylsulfanylbutan-2-one?
The canonical SMILES for (3S)-3-amino-4-cyclohexyl-1-methylsulfanylbutan-2-one is CSCC(=O)[C@@H](N)CC1CCCCC1.
What is the InChIKey of (3S)-3-amino-4-cyclohexyl-1-methylsulfanylbutan-2-one?
The InChIKey is OQXASHJZRNNLHM-JTQLQIEISA-N. The full InChI is InChI=1S/C11H21NOS/c1-14-8-11(13)10(12)7-9-5-3-2-4-6-9/h9-10H,2-8,12H2,1H3/t10-/m0/s1.
What are the key properties of (3S)-3-amino-4-cyclohexyl-1-methylsulfanylbutan-2-one?
(3S)-3-amino-4-cyclohexyl-1-methylsulfanylbutan-2-one has a molecular weight of 215.36 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-cyclohexyl-1-methylsulfanylbutan-2-one is sourced from PubChem (CID 70305222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).