2-hydroxy-1-(3-methylsulfonylcyclohexyl)butan-1-one

C11H20O4S — CID 103452895

IUPAC2-hydroxy-1-(3-methylsulfonylcyclohexyl)butan-1-one
SMILESCCC(O)C(=O)C1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C11H20O4S/c1-3-10(12)11(13)8-5-4-6-9(7-8)16(2,14)15/h8-10,12H,3-7H2,1-2H3
InChIKeyXXYODABBLGFFJO-UHFFFAOYSA-N
MW248.34 g/mol
LogP0.93
Rot. Bonds4

About 2-hydroxy-1-(3-methylsulfonylcyclohexyl)butan-1-one

2-hydroxy-1-(3-methylsulfonylcyclohexyl)butan-1-one (PubChem CID 103452895) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is 2-hydroxy-1-(3-methylsulfonylcyclohexyl)butan-1-one.

Molecular Properties

Compound Name2-hydroxy-1-(3-methylsulfonylcyclohexyl)butan-1-one
PubChem CID103452895
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Name2-hydroxy-1-(3-methylsulfonylcyclohexyl)butan-1-one
SMILESCCC(O)C(=O)C1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C11H20O4S/c1-3-10(12)11(13)8-5-4-6-9(7-8)16(2,14)15/h8-10,12H,3-7H2,1-2H3
InChIKeyXXYODABBLGFFJO-UHFFFAOYSA-N
XLogP0.93
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-(3-methylsulfonylcyclohexyl)butan-1-one
CID 116583967
2-amino-1-(3-methylsulfonylcyclohexyl)propan-1-one
CID 116551695
2-ethoxy-1-(3-methylsulfonylcyclohexyl)pentan-1-one
CID 116707952
2-amino-1-(3-methylsulfonylcyclohexyl)ethanone
CID 116548386
2-cyclohexyl-1-(3-methylsulfonylcyclohexyl)ethanone
CID 115786048
1-(3-methylsulfonylcyclohexyl)-3-(propan-2-ylamino)propan-1-one
CID 116556398
2-methoxy-1-(3-methylsulfonylcyclohexyl)-2-phenylethanone
CID 116751376
3-methyl-1-(3-methylsulfonylcyclohexyl)but-2-en-1-one
CID 103455460
3-(dimethylamino)-1-(3-methylsulfonylcyclohexyl)propan-1-one
CID 115345834
(2-ethyloxolan-3-yl)-(3-methylsulfonylcyclohexyl)methanone
CID 114106574
2-amino-2-cyclopropyl-1-(3-methylsulfonylcyclohexyl)propan-1-one
CID 116558440
1-(3-methylsulfonylcyclohexyl)pentane-1,2-diol
CID 103455003

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-(3-methylsulfonylcyclohexyl)butan-1-one?
The IUPAC name of 2-hydroxy-1-(3-methylsulfonylcyclohexyl)butan-1-one (CID 103452895) is 2-hydroxy-1-(3-methylsulfonylcyclohexyl)butan-1-one.
What is the SMILES notation for 2-hydroxy-1-(3-methylsulfonylcyclohexyl)butan-1-one?
The canonical SMILES for 2-hydroxy-1-(3-methylsulfonylcyclohexyl)butan-1-one is CCC(O)C(=O)C1CCCC(S(C)(=O)=O)C1.
What is the InChIKey of 2-hydroxy-1-(3-methylsulfonylcyclohexyl)butan-1-one?
The InChIKey is XXYODABBLGFFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4S/c1-3-10(12)11(13)8-5-4-6-9(7-8)16(2,14)15/h8-10,12H,3-7H2,1-2H3.
What are the key properties of 2-hydroxy-1-(3-methylsulfonylcyclohexyl)butan-1-one?
2-hydroxy-1-(3-methylsulfonylcyclohexyl)butan-1-one has a molecular weight of 248.34 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-(3-methylsulfonylcyclohexyl)butan-1-one is sourced from PubChem (CID 103452895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).