4,4-dimethyl-3-(3-methylbutan-2-ylsulfanyl)cyclohexan-1-one

C13H24OS — CID 165491243

IUPAC4,4-dimethyl-3-(3-methylbutan-2-ylsulfanyl)cyclohexan-1-one
SMILESCC(C)C(C)SC1CC(=O)CCC1(C)C
InChIInChI=1S/C13H24OS/c1-9(2)10(3)15-12-8-11(14)6-7-13(12,4)5/h9-10,12H,6-8H2,1-5H3
InChIKeyGCASVHJDTZLPJM-UHFFFAOYSA-N
MW228.40 g/mol
LogP3.91
Rot. Bonds3

About 4,4-dimethyl-3-(3-methylbutan-2-ylsulfanyl)cyclohexan-1-one

4,4-dimethyl-3-(3-methylbutan-2-ylsulfanyl)cyclohexan-1-one (PubChem CID 165491243) has the molecular formula C13H24OS and a molecular weight of 228.40 g/mol. Its IUPAC name is 4,4-dimethyl-3-(3-methylbutan-2-ylsulfanyl)cyclohexan-1-one.

Molecular Properties

Compound Name4,4-dimethyl-3-(3-methylbutan-2-ylsulfanyl)cyclohexan-1-one
PubChem CID165491243
Molecular FormulaC13H24OS
Molecular Weight228.40 g/mol
Exact Mass228.15
IUPAC Name4,4-dimethyl-3-(3-methylbutan-2-ylsulfanyl)cyclohexan-1-one
SMILESCC(C)C(C)SC1CC(=O)CCC1(C)C
InChIInChI=1S/C13H24OS/c1-9(2)10(3)15-12-8-11(14)6-7-13(12,4)5/h9-10,12H,6-8H2,1-5H3
InChIKeyGCASVHJDTZLPJM-UHFFFAOYSA-N
XLogP3.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-tert-butylsulfanyl-4,4-dimethylcyclohexan-1-one
CID 165496420
(1S)-2,2-dimethyl-5-oxocyclohexane-1-carbaldehyde
CID 45083822
10-methylsulfanylspiro[4.5]decan-8-one
CID 165498452
3-butan-2-yloxy-4,4-dimethylcyclohexan-1-one
CID 165491247
4,4-dimethyl-3-(2-methylpropylsulfinyl)cyclohexan-1-one
CID 165496437
2-amino-2-(2,2-dimethyl-5-oxocyclohexyl)acetamide
CID 165491011
3-(methoxymethyl)-4,4-dimethylcyclohexan-1-one
CID 165496997
(1R,6S)-5,5-dimethylbicyclo[4.2.0]octane-2,7-dione
CID 131856739
4,4-dimethyl-3-(nitromethyl)cyclohexan-1-one
CID 13166107
4,4-dimethyl-3-pyridin-3-ylcyclohexan-1-one
CID 165497054
(3aS,7aS)-7a-methyl-2,3,3a,4,6,7-hexahydro-1-benzothiophen-5-one
CID 102318785
(3S)-3-(1-hydroxy-2-methylpropyl)cyclopentan-1-one
CID 58072083

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-(3-methylbutan-2-ylsulfanyl)cyclohexan-1-one?
The IUPAC name of 4,4-dimethyl-3-(3-methylbutan-2-ylsulfanyl)cyclohexan-1-one (CID 165491243) is 4,4-dimethyl-3-(3-methylbutan-2-ylsulfanyl)cyclohexan-1-one.
What is the SMILES notation for 4,4-dimethyl-3-(3-methylbutan-2-ylsulfanyl)cyclohexan-1-one?
The canonical SMILES for 4,4-dimethyl-3-(3-methylbutan-2-ylsulfanyl)cyclohexan-1-one is CC(C)C(C)SC1CC(=O)CCC1(C)C.
What is the InChIKey of 4,4-dimethyl-3-(3-methylbutan-2-ylsulfanyl)cyclohexan-1-one?
The InChIKey is GCASVHJDTZLPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24OS/c1-9(2)10(3)15-12-8-11(14)6-7-13(12,4)5/h9-10,12H,6-8H2,1-5H3.
What are the key properties of 4,4-dimethyl-3-(3-methylbutan-2-ylsulfanyl)cyclohexan-1-one?
4,4-dimethyl-3-(3-methylbutan-2-ylsulfanyl)cyclohexan-1-one has a molecular weight of 228.40 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-(3-methylbutan-2-ylsulfanyl)cyclohexan-1-one is sourced from PubChem (CID 165491243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).