4-bromo-2-tetradecylthiophene

C18H31BrS — CID 90215840

IUPAC4-bromo-2-tetradecylthiophene
SMILESCCCCCCCCCCCCCCc1cc(Br)cs1
InChIInChI=1S/C18H31BrS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-15-17(19)16-20-18/h15-16H,2-14H2,1H3
InChIKeyPLKFOBAANFCQKJ-UHFFFAOYSA-N
MW359.42 g/mol
LogP7.75
Rot. Bonds13

About 4-bromo-2-tetradecylthiophene

4-bromo-2-tetradecylthiophene (PubChem CID 90215840) has the molecular formula C18H31BrS and a molecular weight of 359.42 g/mol. Its IUPAC name is 4-bromo-2-tetradecylthiophene.

Molecular Properties

Compound Name4-bromo-2-tetradecylthiophene
PubChem CID90215840
Molecular FormulaC18H31BrS
Molecular Weight359.42 g/mol
Exact Mass358.13
IUPAC Name4-bromo-2-tetradecylthiophene
SMILESCCCCCCCCCCCCCCc1cc(Br)cs1
InChIInChI=1S/C18H31BrS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-15-17(19)16-20-18/h15-16H,2-14H2,1H3
InChIKeyPLKFOBAANFCQKJ-UHFFFAOYSA-N
XLogP7.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.42
LogP ≤ 57.75
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 4-bromo-2-tetradecylthiophene?
The IUPAC name of 4-bromo-2-tetradecylthiophene (CID 90215840) is 4-bromo-2-tetradecylthiophene.
What is the SMILES notation for 4-bromo-2-tetradecylthiophene?
The canonical SMILES for 4-bromo-2-tetradecylthiophene is CCCCCCCCCCCCCCc1cc(Br)cs1.
What is the InChIKey of 4-bromo-2-tetradecylthiophene?
The InChIKey is PLKFOBAANFCQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31BrS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-15-17(19)16-20-18/h15-16H,2-14H2,1H3.
What are the key properties of 4-bromo-2-tetradecylthiophene?
4-bromo-2-tetradecylthiophene has a molecular weight of 359.42 g/mol, XLogP of 7.75, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-tetradecylthiophene is sourced from PubChem (CID 90215840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).