3-amino-1-(4-bromothiophen-3-yl)butan-1-one

C8H10BrNOS — CID 116555990

IUPAC3-amino-1-(4-bromothiophen-3-yl)butan-1-one
SMILESCC(N)CC(=O)c1cscc1Br
InChIInChI=1S/C8H10BrNOS/c1-5(10)2-8(11)6-3-12-4-7(6)9/h3-5H,2,10H2,1H3
InChIKeyZZCPBDVUJYGXRA-UHFFFAOYSA-N
MW248.14 g/mol
LogP2.43
Rot. Bonds3

About 3-amino-1-(4-bromothiophen-3-yl)butan-1-one

3-amino-1-(4-bromothiophen-3-yl)butan-1-one (PubChem CID 116555990) has the molecular formula C8H10BrNOS and a molecular weight of 248.14 g/mol. Its IUPAC name is 3-amino-1-(4-bromothiophen-3-yl)butan-1-one.

Molecular Properties

Compound Name3-amino-1-(4-bromothiophen-3-yl)butan-1-one
PubChem CID116555990
Molecular FormulaC8H10BrNOS
Molecular Weight248.14 g/mol
Exact Mass246.97
IUPAC Name3-amino-1-(4-bromothiophen-3-yl)butan-1-one
SMILESCC(N)CC(=O)c1cscc1Br
InChIInChI=1S/C8H10BrNOS/c1-5(10)2-8(11)6-3-12-4-7(6)9/h3-5H,2,10H2,1H3
InChIKeyZZCPBDVUJYGXRA-UHFFFAOYSA-N
XLogP2.43
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.14
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-bromothiophen-3-yl)butan-1-one?
The IUPAC name of 3-amino-1-(4-bromothiophen-3-yl)butan-1-one (CID 116555990) is 3-amino-1-(4-bromothiophen-3-yl)butan-1-one.
What is the SMILES notation for 3-amino-1-(4-bromothiophen-3-yl)butan-1-one?
The canonical SMILES for 3-amino-1-(4-bromothiophen-3-yl)butan-1-one is CC(N)CC(=O)c1cscc1Br.
What is the InChIKey of 3-amino-1-(4-bromothiophen-3-yl)butan-1-one?
The InChIKey is ZZCPBDVUJYGXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNOS/c1-5(10)2-8(11)6-3-12-4-7(6)9/h3-5H,2,10H2,1H3.
What are the key properties of 3-amino-1-(4-bromothiophen-3-yl)butan-1-one?
3-amino-1-(4-bromothiophen-3-yl)butan-1-one has a molecular weight of 248.14 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-bromothiophen-3-yl)butan-1-one is sourced from PubChem (CID 116555990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).