2,3-dimethyl-5-(1-methylsulfanylpropan-2-yl)cyclohex-2-en-1-one

C12H20OS — CID 134128400

IUPAC2,3-dimethyl-5-(1-methylsulfanylpropan-2-yl)cyclohex-2-en-1-one
SMILESCSCC(C)C1CC(=O)C(C)=C(C)C1
InChIInChI=1S/C12H20OS/c1-8-5-11(9(2)7-14-4)6-12(13)10(8)3/h9,11H,5-7H2,1-4H3
InChIKeyKABRZMKDOLSWLK-UHFFFAOYSA-N
MW212.36 g/mol
LogP3.30
Rot. Bonds3

About 2,3-dimethyl-5-(1-methylsulfanylpropan-2-yl)cyclohex-2-en-1-one

2,3-dimethyl-5-(1-methylsulfanylpropan-2-yl)cyclohex-2-en-1-one (PubChem CID 134128400) has the molecular formula C12H20OS and a molecular weight of 212.36 g/mol. Its IUPAC name is 2,3-dimethyl-5-(1-methylsulfanylpropan-2-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2,3-dimethyl-5-(1-methylsulfanylpropan-2-yl)cyclohex-2-en-1-one
PubChem CID134128400
Molecular FormulaC12H20OS
Molecular Weight212.36 g/mol
Exact Mass212.12
IUPAC Name2,3-dimethyl-5-(1-methylsulfanylpropan-2-yl)cyclohex-2-en-1-one
SMILESCSCC(C)C1CC(=O)C(C)=C(C)C1
InChIInChI=1S/C12H20OS/c1-8-5-11(9(2)7-14-4)6-12(13)10(8)3/h9,11H,5-7H2,1-4H3
InChIKeyKABRZMKDOLSWLK-UHFFFAOYSA-N
XLogP3.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,3-dimethyl-5-(1-methylsulfanylpropan-2-yl)cyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-(Methylthio)-butyryl)-2,6,6-trimethylcyclohexene
CID 20332432
S-(1-methyl-1-(4-methyl-2-oxo-3-cyclohexen-1-yl)ethyl) ethanethioate
CID 92650
2-Butanoyl-3-ethylsulfanyl-5,5-dimethylcyclohex-2-en-1-one
CID 788397
5-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]thiopyran-7-one
CID 101472978
3-Methyl-2-methylsulfanyl-6-propan-2-ylidenecyclohexan-1-one
CID 85819918
5-propyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]thiopyran-7-one
CID 102472315
Ethylthiocarvone
CID 129763983
4-Methyl-1-methylthio-methyl-7-thiabicyclo[3.3.1]non-3-en-2-one
CID 129796528
2-Methyl-5-(1-(methylthio)propan-2-yl)cyclohex-2-en-1-one
CID 134128380
5-(1-(Ethylthio)propan-2-yl)-2-methylcyclohex-2-en-1-one
CID 134128381
5-(1-(Tert-butylthio)propan-2-yl)-2-methylcyclohex-2-en-1-one
CID 134128389
5-(1-(Butylthio)propan-2-yl)-2-methylcyclohex-2-en-1-one
CID 134128402

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-5-(1-methylsulfanylpropan-2-yl)cyclohex-2-en-1-one?
The IUPAC name of 2,3-dimethyl-5-(1-methylsulfanylpropan-2-yl)cyclohex-2-en-1-one (CID 134128400) is 2,3-dimethyl-5-(1-methylsulfanylpropan-2-yl)cyclohex-2-en-1-one.
What is the SMILES notation for 2,3-dimethyl-5-(1-methylsulfanylpropan-2-yl)cyclohex-2-en-1-one?
The canonical SMILES for 2,3-dimethyl-5-(1-methylsulfanylpropan-2-yl)cyclohex-2-en-1-one is CSCC(C)C1CC(=O)C(C)=C(C)C1.
What is the InChIKey of 2,3-dimethyl-5-(1-methylsulfanylpropan-2-yl)cyclohex-2-en-1-one?
The InChIKey is KABRZMKDOLSWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20OS/c1-8-5-11(9(2)7-14-4)6-12(13)10(8)3/h9,11H,5-7H2,1-4H3.
What are the key properties of 2,3-dimethyl-5-(1-methylsulfanylpropan-2-yl)cyclohex-2-en-1-one?
2,3-dimethyl-5-(1-methylsulfanylpropan-2-yl)cyclohex-2-en-1-one has a molecular weight of 212.36 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5-(1-methylsulfanylpropan-2-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 134128400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).