3-(1-bromobutyl)thiophene

C8H11BrS — CID 174787739

IUPAC3-(1-bromobutyl)thiophene
SMILESCCCC(Br)c1ccsc1
InChIInChI=1S/C8H11BrS/c1-2-3-8(9)7-4-5-10-6-7/h4-6,8H,2-3H2,1H3
InChIKeyRPMQSAHBSGKZSJ-UHFFFAOYSA-N
MW219.15 g/mol
LogP3.98
Rot. Bonds3

About 3-(1-bromobutyl)thiophene

3-(1-bromobutyl)thiophene (PubChem CID 174787739) has the molecular formula C8H11BrS and a molecular weight of 219.15 g/mol. Its IUPAC name is 3-(1-bromobutyl)thiophene.

Molecular Properties

Compound Name3-(1-bromobutyl)thiophene
PubChem CID174787739
Molecular FormulaC8H11BrS
Molecular Weight219.15 g/mol
Exact Mass217.98
IUPAC Name3-(1-bromobutyl)thiophene
SMILESCCCC(Br)c1ccsc1
InChIInChI=1S/C8H11BrS/c1-2-3-8(9)7-4-5-10-6-7/h4-6,8H,2-3H2,1H3
InChIKeyRPMQSAHBSGKZSJ-UHFFFAOYSA-N
XLogP3.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.15
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-hexan-2-ylthiophene
CID 18454785
3-dodecan-6-ylthiophene
CID 129156957
3-tetracosan-12-ylthiophene
CID 175257846
2-methoxy-1-thiophen-3-ylpentan-1-ol
CID 116711807
1-thiophen-3-ylhexan-1-amine;hydrochloride
CID 86262846
2-methyl-N-propyl-1-thiophen-3-ylpropan-1-amine
CID 60819374
(2R)-2-bromo-2-thiophen-3-ylacetic acid
CID 124578230
(1R)-1-thiophen-3-ylpropan-1-amine;hydrochloride
CID 171210593
N-ethyl-2-methoxy-1-thiophen-3-ylpentan-1-amine
CID 116719131
methyl (2S)-2-bromo-2-thiophen-3-ylacetate
CID 99645005
2-methyl-1-thiophen-3-ylbutan-1-ol
CID 65099391
(2R)-2-amino-N-(1-thiophen-3-ylethyl)pentanamide
CID 107569617

Frequently Asked Questions

What is the IUPAC name of 3-(1-bromobutyl)thiophene?
The IUPAC name of 3-(1-bromobutyl)thiophene (CID 174787739) is 3-(1-bromobutyl)thiophene.
What is the SMILES notation for 3-(1-bromobutyl)thiophene?
The canonical SMILES for 3-(1-bromobutyl)thiophene is CCCC(Br)c1ccsc1.
What is the InChIKey of 3-(1-bromobutyl)thiophene?
The InChIKey is RPMQSAHBSGKZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrS/c1-2-3-8(9)7-4-5-10-6-7/h4-6,8H,2-3H2,1H3.
What are the key properties of 3-(1-bromobutyl)thiophene?
3-(1-bromobutyl)thiophene has a molecular weight of 219.15 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bromobutyl)thiophene is sourced from PubChem (CID 174787739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).