3-bromo-4-heptylthiophene

C11H17BrS — CID 130384503

IUPAC3-bromo-4-heptylthiophene
SMILESCCCCCCCc1cscc1Br
InChIInChI=1S/C11H17BrS/c1-2-3-4-5-6-7-10-8-13-9-11(10)12/h8-9H,2-7H2,1H3
InChIKeyJWLHLCGCYVPZKC-UHFFFAOYSA-N
MW261.23 g/mol
LogP5.02
Rot. Bonds6

About 3-bromo-4-heptylthiophene

3-bromo-4-heptylthiophene (PubChem CID 130384503) has the molecular formula C11H17BrS and a molecular weight of 261.23 g/mol. Its IUPAC name is 3-bromo-4-heptylthiophene.

Molecular Properties

Compound Name3-bromo-4-heptylthiophene
PubChem CID130384503
Molecular FormulaC11H17BrS
Molecular Weight261.23 g/mol
Exact Mass260.02
IUPAC Name3-bromo-4-heptylthiophene
SMILESCCCCCCCc1cscc1Br
InChIInChI=1S/C11H17BrS/c1-2-3-4-5-6-7-10-8-13-9-11(10)12/h8-9H,2-7H2,1H3
InChIKeyJWLHLCGCYVPZKC-UHFFFAOYSA-N
XLogP5.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.23
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 21200004
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4-bromo-3-hexylphenol
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1,2,3-tribromo-4-tetradecylbenzene
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1,2,3-tribromo-4-undecylbenzene
CID 22756063
1-(4-bromothiophen-3-yl)dodecan-1-ol
CID 115819993
4-butylthiophene-3-thiol
CID 86122597
2-bromo-3-dodecylthiophene
CID 10426816
2-bromo-3-icosylthiophene
CID 141267982
5-bromo-2-(5-bromo-3-octylthiophen-2-yl)-3-octylthiophene
CID 86180196
5-bromo-3-hexyl-2-methylthiophene
CID 58352067

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-heptylthiophene?
The IUPAC name of 3-bromo-4-heptylthiophene (CID 130384503) is 3-bromo-4-heptylthiophene.
What is the SMILES notation for 3-bromo-4-heptylthiophene?
The canonical SMILES for 3-bromo-4-heptylthiophene is CCCCCCCc1cscc1Br.
What is the InChIKey of 3-bromo-4-heptylthiophene?
The InChIKey is JWLHLCGCYVPZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrS/c1-2-3-4-5-6-7-10-8-13-9-11(10)12/h8-9H,2-7H2,1H3.
What are the key properties of 3-bromo-4-heptylthiophene?
3-bromo-4-heptylthiophene has a molecular weight of 261.23 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-heptylthiophene is sourced from PubChem (CID 130384503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).