4-(3-bromohexyl)-2-methylthiophene

C11H17BrS — CID 65102181

IUPAC4-(3-bromohexyl)-2-methylthiophene
SMILESCCCC(Br)CCc1csc(C)c1
InChIInChI=1S/C11H17BrS/c1-3-4-11(12)6-5-10-7-9(2)13-8-10/h7-8,11H,3-6H2,1-2H3
InChIKeyWCPSTUKIBJSCDM-UHFFFAOYSA-N
MW261.23 g/mol
LogP4.55
Rot. Bonds5

About 4-(3-bromohexyl)-2-methylthiophene

4-(3-bromohexyl)-2-methylthiophene (PubChem CID 65102181) has the molecular formula C11H17BrS and a molecular weight of 261.23 g/mol. Its IUPAC name is 4-(3-bromohexyl)-2-methylthiophene.

Molecular Properties

Compound Name4-(3-bromohexyl)-2-methylthiophene
PubChem CID65102181
Molecular FormulaC11H17BrS
Molecular Weight261.23 g/mol
Exact Mass260.02
IUPAC Name4-(3-bromohexyl)-2-methylthiophene
SMILESCCCC(Br)CCc1csc(C)c1
InChIInChI=1S/C11H17BrS/c1-3-4-11(12)6-5-10-7-9(2)13-8-10/h7-8,11H,3-6H2,1-2H3
InChIKeyWCPSTUKIBJSCDM-UHFFFAOYSA-N
XLogP4.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 54.55
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 4-(3-bromohexyl)-2-methylthiophene?
The IUPAC name of 4-(3-bromohexyl)-2-methylthiophene (CID 65102181) is 4-(3-bromohexyl)-2-methylthiophene.
What is the SMILES notation for 4-(3-bromohexyl)-2-methylthiophene?
The canonical SMILES for 4-(3-bromohexyl)-2-methylthiophene is CCCC(Br)CCc1csc(C)c1.
What is the InChIKey of 4-(3-bromohexyl)-2-methylthiophene?
The InChIKey is WCPSTUKIBJSCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrS/c1-3-4-11(12)6-5-10-7-9(2)13-8-10/h7-8,11H,3-6H2,1-2H3.
What are the key properties of 4-(3-bromohexyl)-2-methylthiophene?
4-(3-bromohexyl)-2-methylthiophene has a molecular weight of 261.23 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromohexyl)-2-methylthiophene is sourced from PubChem (CID 65102181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).