3-bromo-2-(butylsulfanylmethyl)thiophene

C9H13BrS2 — CID 63456592

IUPAC3-bromo-2-(butylsulfanylmethyl)thiophene
SMILESCCCCSCc1sccc1Br
InChIInChI=1S/C9H13BrS2/c1-2-3-5-11-7-9-8(10)4-6-12-9/h4,6H,2-3,5,7H2,1H3
InChIKeyHPPGYQKZZVLBHM-UHFFFAOYSA-N
MW265.24 g/mol
LogP4.54
Rot. Bonds5

About 3-bromo-2-(butylsulfanylmethyl)thiophene

3-bromo-2-(butylsulfanylmethyl)thiophene (PubChem CID 63456592) has the molecular formula C9H13BrS2 and a molecular weight of 265.24 g/mol. Its IUPAC name is 3-bromo-2-(butylsulfanylmethyl)thiophene.

Molecular Properties

Compound Name3-bromo-2-(butylsulfanylmethyl)thiophene
PubChem CID63456592
Molecular FormulaC9H13BrS2
Molecular Weight265.24 g/mol
Exact Mass263.96
IUPAC Name3-bromo-2-(butylsulfanylmethyl)thiophene
SMILESCCCCSCc1sccc1Br
InChIInChI=1S/C9H13BrS2/c1-2-3-5-11-7-9-8(10)4-6-12-9/h4,6H,2-3,5,7H2,1H3
InChIKeyHPPGYQKZZVLBHM-UHFFFAOYSA-N
XLogP4.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-bromo-2-(butylsulfanylmethyl)thiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(butylsulfanylmethyl)thiophene?
The IUPAC name of 3-bromo-2-(butylsulfanylmethyl)thiophene (CID 63456592) is 3-bromo-2-(butylsulfanylmethyl)thiophene.
What is the SMILES notation for 3-bromo-2-(butylsulfanylmethyl)thiophene?
The canonical SMILES for 3-bromo-2-(butylsulfanylmethyl)thiophene is CCCCSCc1sccc1Br.
What is the InChIKey of 3-bromo-2-(butylsulfanylmethyl)thiophene?
The InChIKey is HPPGYQKZZVLBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrS2/c1-2-3-5-11-7-9-8(10)4-6-12-9/h4,6H,2-3,5,7H2,1H3.
What are the key properties of 3-bromo-2-(butylsulfanylmethyl)thiophene?
3-bromo-2-(butylsulfanylmethyl)thiophene has a molecular weight of 265.24 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(butylsulfanylmethyl)thiophene is sourced from PubChem (CID 63456592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).