2-amino-1-(3-chlorothiophen-2-yl)-4-methylsulfonylbutan-1-one

C9H12ClNO3S2 — CID 107361370

IUPAC2-amino-1-(3-chlorothiophen-2-yl)-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCC(N)C(=O)c1sccc1Cl
InChIInChI=1S/C9H12ClNO3S2/c1-16(13,14)5-3-7(11)8(12)9-6(10)2-4-15-9/h2,4,7H,3,5,11H2,1H3
InChIKeyHZGZFUPRABKDPR-UHFFFAOYSA-N
MW281.79 g/mol
LogP1.35
Rot. Bonds5

About 2-amino-1-(3-chlorothiophen-2-yl)-4-methylsulfonylbutan-1-one

2-amino-1-(3-chlorothiophen-2-yl)-4-methylsulfonylbutan-1-one (PubChem CID 107361370) has the molecular formula C9H12ClNO3S2 and a molecular weight of 281.79 g/mol. Its IUPAC name is 2-amino-1-(3-chlorothiophen-2-yl)-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name2-amino-1-(3-chlorothiophen-2-yl)-4-methylsulfonylbutan-1-one
PubChem CID107361370
Molecular FormulaC9H12ClNO3S2
Molecular Weight281.79 g/mol
Exact Mass280.99
IUPAC Name2-amino-1-(3-chlorothiophen-2-yl)-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCC(N)C(=O)c1sccc1Cl
InChIInChI=1S/C9H12ClNO3S2/c1-16(13,14)5-3-7(11)8(12)9-6(10)2-4-15-9/h2,4,7H,3,5,11H2,1H3
InChIKeyHZGZFUPRABKDPR-UHFFFAOYSA-N
XLogP1.35
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.79
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-1-(3-chlorothiophen-2-yl)hexan-1-one
CID 107361581
2-amino-1-(4-chlorophenyl)-4-methylsulfonylbutan-1-one
CID 116551933
3-amino-1-(3-chlorothiophen-2-yl)-2-methylpropan-1-one
CID 107361410
3-amino-1-(3-chlorothiophen-2-yl)-4-methylpentan-1-one
CID 107361549
3-amino-1-(3-chlorothiophen-2-yl)-4,4-dimethylpentan-1-one
CID 107361556
2-amino-N-methyl-4-methylsulfonyl-N-[(3-methylthiophen-2-yl)methyl]butanamide
CID 54870095
3-(3-chlorothiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile
CID 80644592
2-amino-N-(2-chloro-5-fluorophenyl)-4-methylsulfonylbutanamide
CID 103827501
2-amino-N-[1-(4-chlorophenyl)ethyl]-N-methyl-4-methylsulfonylbutanamide
CID 60938421
2-amino-1-(2,5-difluorophenyl)-4-methylsulfonylbutan-1-one
CID 116551905
2-amino-4-methylsulfonyl-1-pyrazin-2-ylbutan-1-one
CID 116552025
2-amino-4-methylsulfonyl-1-pyrimidin-5-ylbutan-1-one
CID 116551916

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-chlorothiophen-2-yl)-4-methylsulfonylbutan-1-one?
The IUPAC name of 2-amino-1-(3-chlorothiophen-2-yl)-4-methylsulfonylbutan-1-one (CID 107361370) is 2-amino-1-(3-chlorothiophen-2-yl)-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 2-amino-1-(3-chlorothiophen-2-yl)-4-methylsulfonylbutan-1-one?
The canonical SMILES for 2-amino-1-(3-chlorothiophen-2-yl)-4-methylsulfonylbutan-1-one is CS(=O)(=O)CCC(N)C(=O)c1sccc1Cl.
What is the InChIKey of 2-amino-1-(3-chlorothiophen-2-yl)-4-methylsulfonylbutan-1-one?
The InChIKey is HZGZFUPRABKDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO3S2/c1-16(13,14)5-3-7(11)8(12)9-6(10)2-4-15-9/h2,4,7H,3,5,11H2,1H3.
What are the key properties of 2-amino-1-(3-chlorothiophen-2-yl)-4-methylsulfonylbutan-1-one?
2-amino-1-(3-chlorothiophen-2-yl)-4-methylsulfonylbutan-1-one has a molecular weight of 281.79 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3-chlorothiophen-2-yl)-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 107361370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).