1-(3,4-dimethylcyclohexyl)-2-methylsulfonylpropan-1-one

C12H22O3S — CID 114975406

IUPAC1-(3,4-dimethylcyclohexyl)-2-methylsulfonylpropan-1-one
SMILESCC1CCC(C(=O)C(C)S(C)(=O)=O)CC1C
InChIInChI=1S/C12H22O3S/c1-8-5-6-11(7-9(8)2)12(13)10(3)16(4,14)15/h8-11H,5-7H2,1-4H3
InChIKeyZNJYCUAXXJLBKG-UHFFFAOYSA-N
MW246.37 g/mol
LogP2.06
Rot. Bonds3

About 1-(3,4-dimethylcyclohexyl)-2-methylsulfonylpropan-1-one

1-(3,4-dimethylcyclohexyl)-2-methylsulfonylpropan-1-one (PubChem CID 114975406) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is 1-(3,4-dimethylcyclohexyl)-2-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-(3,4-dimethylcyclohexyl)-2-methylsulfonylpropan-1-one
PubChem CID114975406
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name1-(3,4-dimethylcyclohexyl)-2-methylsulfonylpropan-1-one
SMILESCC1CCC(C(=O)C(C)S(C)(=O)=O)CC1C
InChIInChI=1S/C12H22O3S/c1-8-5-6-11(7-9(8)2)12(13)10(3)16(4,14)15/h8-11H,5-7H2,1-4H3
InChIKeyZNJYCUAXXJLBKG-UHFFFAOYSA-N
XLogP2.06
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(3,4-dimethylcyclohexyl)-2-(methylamino)propan-1-one
CID 164654164
3-amino-1-(3,4-dimethylcyclohexyl)-2-methylbutan-1-one
CID 116612177
1-(3,4-dimethylcyclohexyl)-2-ethoxybutan-1-one
CID 116707440
1-(3,4-dimethylcyclohexyl)-2-propan-2-yloxyethanone
CID 105105339
cyclopentyl-(3,4-dimethylcyclohexyl)methanone
CID 64739226
2-amino-1-(3,4-dimethylcyclohexyl)ethanone
CID 116548380
1-(3,4-dimethylcyclohexyl)-2,2,2-trifluoroethanone
CID 64738824
1-(3,4-dimethylcyclohexyl)-2-(2-methylpropylsulfanyl)ethanone
CID 65137650
2-methylsulfonyl-1-(thiolan-2-yl)propan-1-one
CID 104519789
tert-butyl (1S)-3,4-dimethylcyclohexane-1-carboxylate
CID 118389091
(3-aminocyclopentyl)-(3,4-dimethylcyclohexyl)methanone
CID 116587119
1-(3,4-dimethylcyclohexyl)-4,5-dimethyloctan-1-one
CID 90160805

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylcyclohexyl)-2-methylsulfonylpropan-1-one?
The IUPAC name of 1-(3,4-dimethylcyclohexyl)-2-methylsulfonylpropan-1-one (CID 114975406) is 1-(3,4-dimethylcyclohexyl)-2-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-(3,4-dimethylcyclohexyl)-2-methylsulfonylpropan-1-one?
The canonical SMILES for 1-(3,4-dimethylcyclohexyl)-2-methylsulfonylpropan-1-one is CC1CCC(C(=O)C(C)S(C)(=O)=O)CC1C.
What is the InChIKey of 1-(3,4-dimethylcyclohexyl)-2-methylsulfonylpropan-1-one?
The InChIKey is ZNJYCUAXXJLBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-8-5-6-11(7-9(8)2)12(13)10(3)16(4,14)15/h8-11H,5-7H2,1-4H3.
What are the key properties of 1-(3,4-dimethylcyclohexyl)-2-methylsulfonylpropan-1-one?
1-(3,4-dimethylcyclohexyl)-2-methylsulfonylpropan-1-one has a molecular weight of 246.37 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylcyclohexyl)-2-methylsulfonylpropan-1-one is sourced from PubChem (CID 114975406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).