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

C9H12BrNO3S2 — CID 116552074

IUPAC2-amino-1-(4-bromothiophen-3-yl)-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCC(N)C(=O)c1cscc1Br
InChIInChI=1S/C9H12BrNO3S2/c1-16(13,14)3-2-8(11)9(12)6-4-15-5-7(6)10/h4-5,8H,2-3,11H2,1H3
InChIKeyZYFUKLGEZGIWMV-UHFFFAOYSA-N
MW326.24 g/mol
LogP1.46
Rot. Bonds5

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

2-amino-1-(4-bromothiophen-3-yl)-4-methylsulfonylbutan-1-one (PubChem CID 116552074) has the molecular formula C9H12BrNO3S2 and a molecular weight of 326.24 g/mol. Its IUPAC name is 2-amino-1-(4-bromothiophen-3-yl)-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name2-amino-1-(4-bromothiophen-3-yl)-4-methylsulfonylbutan-1-one
PubChem CID116552074
Molecular FormulaC9H12BrNO3S2
Molecular Weight326.24 g/mol
Exact Mass324.94
IUPAC Name2-amino-1-(4-bromothiophen-3-yl)-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCC(N)C(=O)c1cscc1Br
InChIInChI=1S/C9H12BrNO3S2/c1-16(13,14)3-2-8(11)9(12)6-4-15-5-7(6)10/h4-5,8H,2-3,11H2,1H3
InChIKeyZYFUKLGEZGIWMV-UHFFFAOYSA-N
XLogP1.46
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-bromothiophen-3-yl)-4-methylsulfonylbutan-1-one?
The IUPAC name of 2-amino-1-(4-bromothiophen-3-yl)-4-methylsulfonylbutan-1-one (CID 116552074) is 2-amino-1-(4-bromothiophen-3-yl)-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 2-amino-1-(4-bromothiophen-3-yl)-4-methylsulfonylbutan-1-one?
The canonical SMILES for 2-amino-1-(4-bromothiophen-3-yl)-4-methylsulfonylbutan-1-one is CS(=O)(=O)CCC(N)C(=O)c1cscc1Br.
What is the InChIKey of 2-amino-1-(4-bromothiophen-3-yl)-4-methylsulfonylbutan-1-one?
The InChIKey is ZYFUKLGEZGIWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO3S2/c1-16(13,14)3-2-8(11)9(12)6-4-15-5-7(6)10/h4-5,8H,2-3,11H2,1H3.
What are the key properties of 2-amino-1-(4-bromothiophen-3-yl)-4-methylsulfonylbutan-1-one?
2-amino-1-(4-bromothiophen-3-yl)-4-methylsulfonylbutan-1-one has a molecular weight of 326.24 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-bromothiophen-3-yl)-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 116552074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).