2-methyl-5-(1-methylsulfanylpropan-2-yl)cyclohex-2-en-1-one

C11H18OS — CID 134128380

IUPAC2-methyl-5-(1-methylsulfanylpropan-2-yl)cyclohex-2-en-1-one
SMILESCSCC(C)C1CC=C(C)C(=O)C1
InChIInChI=1S/C11H18OS/c1-8-4-5-10(6-11(8)12)9(2)7-13-3/h4,9-10H,5-7H2,1-3H3
InChIKeyRQFVBQUWMDAYAC-UHFFFAOYSA-N
MW198.33 g/mol
LogP2.91
Rot. Bonds3

About 2-methyl-5-(1-methylsulfanylpropan-2-yl)cyclohex-2-en-1-one

2-methyl-5-(1-methylsulfanylpropan-2-yl)cyclohex-2-en-1-one (PubChem CID 134128380) has the molecular formula C11H18OS and a molecular weight of 198.33 g/mol. Its IUPAC name is 2-methyl-5-(1-methylsulfanylpropan-2-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-methyl-5-(1-methylsulfanylpropan-2-yl)cyclohex-2-en-1-one
PubChem CID134128380
Molecular FormulaC11H18OS
Molecular Weight198.33 g/mol
Exact Mass198.11
IUPAC Name2-methyl-5-(1-methylsulfanylpropan-2-yl)cyclohex-2-en-1-one
SMILESCSCC(C)C1CC=C(C)C(=O)C1
InChIInChI=1S/C11H18OS/c1-8-4-5-10(6-11(8)12)9(2)7-13-3/h4,9-10H,5-7H2,1-3H3
InChIKeyRQFVBQUWMDAYAC-UHFFFAOYSA-N
XLogP2.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Methyl-5-(propan-2-yl)cyclohex-2-en-1-one
CID 521267
Carvotanacetone
CID 6432475
(5R)-2-Methyl-5-(1-methylethyl)-2-cyclohexen-1-one
CID 10888107
1-Butanone, 3-(methylthio)-1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-
CID 3085388
S-(1-methyl-1-(4-methyl-2-oxo-3-cyclohexen-1-yl)ethyl) ethanethioate
CID 92650
6-(Methylsulfanylmethyl)-2,6-di(propan-2-yl)cyclohexa-2,4-dien-1-one
CID 10105644
2-Tert-butyl-6-(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one
CID 10399886
2-Butan-2-yl-6-(methylsulfanylmethyl)-6-prop-2-enylcyclohexa-2,4-dien-1-one
CID 11776911
Carvone sulphide
CID 129708132
5-Ethyl-2,4-dimethylcyclohex-2-en-1-one
CID 70658813
b-Methylcarvone
CID 14683040
Ethylthiocarvone
CID 129763983

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(1-methylsulfanylpropan-2-yl)cyclohex-2-en-1-one?
The IUPAC name of 2-methyl-5-(1-methylsulfanylpropan-2-yl)cyclohex-2-en-1-one (CID 134128380) is 2-methyl-5-(1-methylsulfanylpropan-2-yl)cyclohex-2-en-1-one.
What is the SMILES notation for 2-methyl-5-(1-methylsulfanylpropan-2-yl)cyclohex-2-en-1-one?
The canonical SMILES for 2-methyl-5-(1-methylsulfanylpropan-2-yl)cyclohex-2-en-1-one is CSCC(C)C1CC=C(C)C(=O)C1.
What is the InChIKey of 2-methyl-5-(1-methylsulfanylpropan-2-yl)cyclohex-2-en-1-one?
The InChIKey is RQFVBQUWMDAYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18OS/c1-8-4-5-10(6-11(8)12)9(2)7-13-3/h4,9-10H,5-7H2,1-3H3.
What are the key properties of 2-methyl-5-(1-methylsulfanylpropan-2-yl)cyclohex-2-en-1-one?
2-methyl-5-(1-methylsulfanylpropan-2-yl)cyclohex-2-en-1-one has a molecular weight of 198.33 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(1-methylsulfanylpropan-2-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 134128380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).