4,4-dimethyl-3-(2-methylpropylsulfinyl)cyclohexan-1-one

C12H22O2S — CID 165496437

IUPAC4,4-dimethyl-3-(2-methylpropylsulfinyl)cyclohexan-1-one
SMILESCC(C)CS(=O)C1CC(=O)CCC1(C)C
InChIInChI=1S/C12H22O2S/c1-9(2)8-15(14)11-7-10(13)5-6-12(11,3)4/h9,11H,5-8H2,1-4H3
InChIKeyODEIUTGVRCUWLW-UHFFFAOYSA-N
MW230.37 g/mol
LogP2.54
Rot. Bonds3

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

4,4-dimethyl-3-(2-methylpropylsulfinyl)cyclohexan-1-one (PubChem CID 165496437) has the molecular formula C12H22O2S and a molecular weight of 230.37 g/mol. Its IUPAC name is 4,4-dimethyl-3-(2-methylpropylsulfinyl)cyclohexan-1-one.

Molecular Properties

Compound Name4,4-dimethyl-3-(2-methylpropylsulfinyl)cyclohexan-1-one
PubChem CID165496437
Molecular FormulaC12H22O2S
Molecular Weight230.37 g/mol
Exact Mass230.13
IUPAC Name4,4-dimethyl-3-(2-methylpropylsulfinyl)cyclohexan-1-one
SMILESCC(C)CS(=O)C1CC(=O)CCC1(C)C
InChIInChI=1S/C12H22O2S/c1-9(2)8-15(14)11-7-10(13)5-6-12(11,3)4/h9,11H,5-8H2,1-4H3
InChIKeyODEIUTGVRCUWLW-UHFFFAOYSA-N
XLogP2.54
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-butan-2-yloxy-4,4-dimethylcyclohexan-1-one
CID 165491247
4,4-dimethyl-3-(3-methylbutan-2-ylsulfanyl)cyclohexan-1-one
CID 165491243
(1S)-2,2-dimethyl-5-oxocyclohexane-1-carbaldehyde
CID 45083822
3-(methoxymethyl)-4,4-dimethylcyclohexan-1-one
CID 165496997
4,4-dimethyl-3-(nitromethyl)cyclohexan-1-one
CID 13166107
2-amino-2-(2,2-dimethyl-5-oxocyclohexyl)acetamide
CID 165491011
3-tert-butylsulfanyl-4,4-dimethylcyclohexan-1-one
CID 165496420
cis-(3S,4R)-4-acetyl-3-ethyl-4-methylcyclohexan-1-one
CID 142378260
3-[bis(2-methylpropyl)amino]cyclopentan-1-one
CID 79643153
4,4-dimethyl-3-(1,3-thiazol-2-ylmethyl)cyclohexan-1-one
CID 165497048
4-(2-methylpropyl)cyclohexan-1-one
CID 14740079
cis-(3S,4R)-3,4-di(propan-2-yl)cyclohexan-1-one
CID 121421968

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-(2-methylpropylsulfinyl)cyclohexan-1-one?
The IUPAC name of 4,4-dimethyl-3-(2-methylpropylsulfinyl)cyclohexan-1-one (CID 165496437) is 4,4-dimethyl-3-(2-methylpropylsulfinyl)cyclohexan-1-one.
What is the SMILES notation for 4,4-dimethyl-3-(2-methylpropylsulfinyl)cyclohexan-1-one?
The canonical SMILES for 4,4-dimethyl-3-(2-methylpropylsulfinyl)cyclohexan-1-one is CC(C)CS(=O)C1CC(=O)CCC1(C)C.
What is the InChIKey of 4,4-dimethyl-3-(2-methylpropylsulfinyl)cyclohexan-1-one?
The InChIKey is ODEIUTGVRCUWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S/c1-9(2)8-15(14)11-7-10(13)5-6-12(11,3)4/h9,11H,5-8H2,1-4H3.
What are the key properties of 4,4-dimethyl-3-(2-methylpropylsulfinyl)cyclohexan-1-one?
4,4-dimethyl-3-(2-methylpropylsulfinyl)cyclohexan-1-one has a molecular weight of 230.37 g/mol, XLogP of 2.54, 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-(2-methylpropylsulfinyl)cyclohexan-1-one is sourced from PubChem (CID 165496437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).