2-bromo-5-dodecylthiophene

C16H27BrS — CID 14973118

IUPAC2-bromo-5-dodecylthiophene
SMILESCCCCCCCCCCCCc1ccc(Br)s1
InChIInChI=1S/C16H27BrS/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-16(17)18-15/h13-14H,2-12H2,1H3
InChIKeyMOSAVYMGWTYDNS-UHFFFAOYSA-N
MW331.36 g/mol
LogP6.97
Rot. Bonds11

About 2-bromo-5-dodecylthiophene

2-bromo-5-dodecylthiophene (PubChem CID 14973118) has the molecular formula C16H27BrS and a molecular weight of 331.36 g/mol. Its IUPAC name is 2-bromo-5-dodecylthiophene.

Molecular Properties

Compound Name2-bromo-5-dodecylthiophene
PubChem CID14973118
Molecular FormulaC16H27BrS
Molecular Weight331.36 g/mol
Exact Mass330.10
IUPAC Name2-bromo-5-dodecylthiophene
SMILESCCCCCCCCCCCCc1ccc(Br)s1
InChIInChI=1S/C16H27BrS/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-16(17)18-15/h13-14H,2-12H2,1H3
InChIKeyMOSAVYMGWTYDNS-UHFFFAOYSA-N
XLogP6.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.36
LogP ≤ 56.97
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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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-dodecylthiophene?
The IUPAC name of 2-bromo-5-dodecylthiophene (CID 14973118) is 2-bromo-5-dodecylthiophene.
What is the SMILES notation for 2-bromo-5-dodecylthiophene?
The canonical SMILES for 2-bromo-5-dodecylthiophene is CCCCCCCCCCCCc1ccc(Br)s1.
What is the InChIKey of 2-bromo-5-dodecylthiophene?
The InChIKey is MOSAVYMGWTYDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrS/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-16(17)18-15/h13-14H,2-12H2,1H3.
What are the key properties of 2-bromo-5-dodecylthiophene?
2-bromo-5-dodecylthiophene has a molecular weight of 331.36 g/mol, XLogP of 6.97, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-dodecylthiophene is sourced from PubChem (CID 14973118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).