1-(4-bromothiophen-3-yl)-4-(propan-2-ylamino)butan-1-one

C11H16BrNOS — CID 116558286

IUPAC1-(4-bromothiophen-3-yl)-4-(propan-2-ylamino)butan-1-one
SMILESCC(C)NCCCC(=O)c1cscc1Br
InChIInChI=1S/C11H16BrNOS/c1-8(2)13-5-3-4-11(14)9-6-15-7-10(9)12/h6-8,13H,3-5H2,1-2H3
InChIKeyLDBFOSYBLJERSK-UHFFFAOYSA-N
MW290.23 g/mol
LogP3.47
Rot. Bonds6

About 1-(4-bromothiophen-3-yl)-4-(propan-2-ylamino)butan-1-one

1-(4-bromothiophen-3-yl)-4-(propan-2-ylamino)butan-1-one (PubChem CID 116558286) has the molecular formula C11H16BrNOS and a molecular weight of 290.23 g/mol. Its IUPAC name is 1-(4-bromothiophen-3-yl)-4-(propan-2-ylamino)butan-1-one.

Molecular Properties

Compound Name1-(4-bromothiophen-3-yl)-4-(propan-2-ylamino)butan-1-one
PubChem CID116558286
Molecular FormulaC11H16BrNOS
Molecular Weight290.23 g/mol
Exact Mass289.01
IUPAC Name1-(4-bromothiophen-3-yl)-4-(propan-2-ylamino)butan-1-one
SMILESCC(C)NCCCC(=O)c1cscc1Br
InChIInChI=1S/C11H16BrNOS/c1-8(2)13-5-3-4-11(14)9-6-15-7-10(9)12/h6-8,13H,3-5H2,1-2H3
InChIKeyLDBFOSYBLJERSK-UHFFFAOYSA-N
XLogP3.47
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.23
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-3-yl)-4-(propan-2-ylamino)butan-1-one?
The IUPAC name of 1-(4-bromothiophen-3-yl)-4-(propan-2-ylamino)butan-1-one (CID 116558286) is 1-(4-bromothiophen-3-yl)-4-(propan-2-ylamino)butan-1-one.
What is the SMILES notation for 1-(4-bromothiophen-3-yl)-4-(propan-2-ylamino)butan-1-one?
The canonical SMILES for 1-(4-bromothiophen-3-yl)-4-(propan-2-ylamino)butan-1-one is CC(C)NCCCC(=O)c1cscc1Br.
What is the InChIKey of 1-(4-bromothiophen-3-yl)-4-(propan-2-ylamino)butan-1-one?
The InChIKey is LDBFOSYBLJERSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNOS/c1-8(2)13-5-3-4-11(14)9-6-15-7-10(9)12/h6-8,13H,3-5H2,1-2H3.
What are the key properties of 1-(4-bromothiophen-3-yl)-4-(propan-2-ylamino)butan-1-one?
1-(4-bromothiophen-3-yl)-4-(propan-2-ylamino)butan-1-one has a molecular weight of 290.23 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-3-yl)-4-(propan-2-ylamino)butan-1-one is sourced from PubChem (CID 116558286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).