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

C11H21NO3S — CID 116583967

IUPAC2-amino-1-(3-methylsulfonylcyclohexyl)butan-1-one
SMILESCCC(N)C(=O)C1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C11H21NO3S/c1-3-10(12)11(13)8-5-4-6-9(7-8)16(2,14)15/h8-10H,3-7,12H2,1-2H3
InChIKeyBCWGQIMHOYXBPK-UHFFFAOYSA-N
MW247.36 g/mol
LogP0.90
Rot. Bonds4

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

2-amino-1-(3-methylsulfonylcyclohexyl)butan-1-one (PubChem CID 116583967) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is 2-amino-1-(3-methylsulfonylcyclohexyl)butan-1-one.

Molecular Properties

Compound Name2-amino-1-(3-methylsulfonylcyclohexyl)butan-1-one
PubChem CID116583967
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name2-amino-1-(3-methylsulfonylcyclohexyl)butan-1-one
SMILESCCC(N)C(=O)C1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C11H21NO3S/c1-3-10(12)11(13)8-5-4-6-9(7-8)16(2,14)15/h8-10H,3-7,12H2,1-2H3
InChIKeyBCWGQIMHOYXBPK-UHFFFAOYSA-N
XLogP0.90
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxy-1-(3-methylsulfonylcyclohexyl)butan-1-one
CID 103452895
2-amino-1-(3-methylsulfonylcyclohexyl)propan-1-one
CID 116551695
2-amino-1-(3-methylsulfonylcyclohexyl)ethanone
CID 116548386
2-ethoxy-1-(3-methylsulfonylcyclohexyl)pentan-1-one
CID 116707952
2-amino-2-cyclopropyl-1-(3-methylsulfonylcyclohexyl)propan-1-one
CID 116558440
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
(2R)-2-amino-2-(3-methylsulfonylcyclohexyl)acetic acid
CID 106702897
3-(dimethylamino)-1-(3-methylsulfonylcyclohexyl)propan-1-one
CID 115345834
cis-(1S,3R)-3-methylsulfonylcyclopentane-1-carbothioamide
CID 99997742

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-methylsulfonylcyclohexyl)butan-1-one?
The IUPAC name of 2-amino-1-(3-methylsulfonylcyclohexyl)butan-1-one (CID 116583967) is 2-amino-1-(3-methylsulfonylcyclohexyl)butan-1-one.
What is the SMILES notation for 2-amino-1-(3-methylsulfonylcyclohexyl)butan-1-one?
The canonical SMILES for 2-amino-1-(3-methylsulfonylcyclohexyl)butan-1-one is CCC(N)C(=O)C1CCCC(S(C)(=O)=O)C1.
What is the InChIKey of 2-amino-1-(3-methylsulfonylcyclohexyl)butan-1-one?
The InChIKey is BCWGQIMHOYXBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-3-10(12)11(13)8-5-4-6-9(7-8)16(2,14)15/h8-10H,3-7,12H2,1-2H3.
What are the key properties of 2-amino-1-(3-methylsulfonylcyclohexyl)butan-1-one?
2-amino-1-(3-methylsulfonylcyclohexyl)butan-1-one has a molecular weight of 247.36 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3-methylsulfonylcyclohexyl)butan-1-one is sourced from PubChem (CID 116583967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).