1-(4-bromothiophen-3-yl)-4-methoxybutan-1-one

C9H11BrO2S — CID 79595729

IUPAC1-(4-bromothiophen-3-yl)-4-methoxybutan-1-one
SMILESCOCCCC(=O)c1cscc1Br
InChIInChI=1S/C9H11BrO2S/c1-12-4-2-3-9(11)7-5-13-6-8(7)10/h5-6H,2-4H2,1H3
InChIKeyRNJWZERECPVNKM-UHFFFAOYSA-N
MW263.16 g/mol
LogP3.12
Rot. Bonds5

About 1-(4-bromothiophen-3-yl)-4-methoxybutan-1-one

1-(4-bromothiophen-3-yl)-4-methoxybutan-1-one (PubChem CID 79595729) has the molecular formula C9H11BrO2S and a molecular weight of 263.16 g/mol. Its IUPAC name is 1-(4-bromothiophen-3-yl)-4-methoxybutan-1-one.

Molecular Properties

Compound Name1-(4-bromothiophen-3-yl)-4-methoxybutan-1-one
PubChem CID79595729
Molecular FormulaC9H11BrO2S
Molecular Weight263.16 g/mol
Exact Mass261.97
IUPAC Name1-(4-bromothiophen-3-yl)-4-methoxybutan-1-one
SMILESCOCCCC(=O)c1cscc1Br
InChIInChI=1S/C9H11BrO2S/c1-12-4-2-3-9(11)7-5-13-6-8(7)10/h5-6H,2-4H2,1H3
InChIKeyRNJWZERECPVNKM-UHFFFAOYSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.16
LogP ≤ 53.12
H-Bond Donors ≤ 50
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-methoxybutan-1-one?
The IUPAC name of 1-(4-bromothiophen-3-yl)-4-methoxybutan-1-one (CID 79595729) is 1-(4-bromothiophen-3-yl)-4-methoxybutan-1-one.
What is the SMILES notation for 1-(4-bromothiophen-3-yl)-4-methoxybutan-1-one?
The canonical SMILES for 1-(4-bromothiophen-3-yl)-4-methoxybutan-1-one is COCCCC(=O)c1cscc1Br.
What is the InChIKey of 1-(4-bromothiophen-3-yl)-4-methoxybutan-1-one?
The InChIKey is RNJWZERECPVNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO2S/c1-12-4-2-3-9(11)7-5-13-6-8(7)10/h5-6H,2-4H2,1H3.
What are the key properties of 1-(4-bromothiophen-3-yl)-4-methoxybutan-1-one?
1-(4-bromothiophen-3-yl)-4-methoxybutan-1-one has a molecular weight of 263.16 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-3-yl)-4-methoxybutan-1-one is sourced from PubChem (CID 79595729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).