3-(3-bromopropyl)-2-methylthiophene

C8H11BrS — CID 102837926

IUPAC3-(3-bromopropyl)-2-methylthiophene
SMILESCc1sccc1CCCBr
InChIInChI=1S/C8H11BrS/c1-7-8(3-2-5-9)4-6-10-7/h4,6H,2-3,5H2,1H3
InChIKeyJPNPSNCTNHVMSR-UHFFFAOYSA-N
MW219.15 g/mol
LogP3.38
Rot. Bonds3

About 3-(3-bromopropyl)-2-methylthiophene

3-(3-bromopropyl)-2-methylthiophene (PubChem CID 102837926) has the molecular formula C8H11BrS and a molecular weight of 219.15 g/mol. Its IUPAC name is 3-(3-bromopropyl)-2-methylthiophene.

Molecular Properties

Compound Name3-(3-bromopropyl)-2-methylthiophene
PubChem CID102837926
Molecular FormulaC8H11BrS
Molecular Weight219.15 g/mol
Exact Mass217.98
IUPAC Name3-(3-bromopropyl)-2-methylthiophene
SMILESCc1sccc1CCCBr
InChIInChI=1S/C8H11BrS/c1-7-8(3-2-5-9)4-6-10-7/h4,6H,2-3,5H2,1H3
InChIKeyJPNPSNCTNHVMSR-UHFFFAOYSA-N
XLogP3.38
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 ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromopropyl)-2-methylthiophene?
The IUPAC name of 3-(3-bromopropyl)-2-methylthiophene (CID 102837926) is 3-(3-bromopropyl)-2-methylthiophene.
What is the SMILES notation for 3-(3-bromopropyl)-2-methylthiophene?
The canonical SMILES for 3-(3-bromopropyl)-2-methylthiophene is Cc1sccc1CCCBr.
What is the InChIKey of 3-(3-bromopropyl)-2-methylthiophene?
The InChIKey is JPNPSNCTNHVMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrS/c1-7-8(3-2-5-9)4-6-10-7/h4,6H,2-3,5H2,1H3.
What are the key properties of 3-(3-bromopropyl)-2-methylthiophene?
3-(3-bromopropyl)-2-methylthiophene has a molecular weight of 219.15 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromopropyl)-2-methylthiophene is sourced from PubChem (CID 102837926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).