2-[bromo-(4-bromophenyl)methyl]-4-methylthiophene

C12H10Br2S — CID 130639777

IUPAC2-[bromo-(4-bromophenyl)methyl]-4-methylthiophene
SMILESCc1csc(C(Br)c2ccc(Br)cc2)c1
InChIInChI=1S/C12H10Br2S/c1-8-6-11(15-7-8)12(14)9-2-4-10(13)5-3-9/h2-7,12H,1H3
InChIKeyNDLSPFILBBIMBV-UHFFFAOYSA-N
MW346.09 g/mol
LogP5.30
Rot. Bonds2

About 2-[bromo-(4-bromophenyl)methyl]-4-methylthiophene

2-[bromo-(4-bromophenyl)methyl]-4-methylthiophene (PubChem CID 130639777) has the molecular formula C12H10Br2S and a molecular weight of 346.09 g/mol. Its IUPAC name is 2-[bromo-(4-bromophenyl)methyl]-4-methylthiophene.

Molecular Properties

Compound Name2-[bromo-(4-bromophenyl)methyl]-4-methylthiophene
PubChem CID130639777
Molecular FormulaC12H10Br2S
Molecular Weight346.09 g/mol
Exact Mass343.89
IUPAC Name2-[bromo-(4-bromophenyl)methyl]-4-methylthiophene
SMILESCc1csc(C(Br)c2ccc(Br)cc2)c1
InChIInChI=1S/C12H10Br2S/c1-8-6-11(15-7-8)12(14)9-2-4-10(13)5-3-9/h2-7,12H,1H3
InChIKeyNDLSPFILBBIMBV-UHFFFAOYSA-N
XLogP5.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.09
LogP ≤ 55.30
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 2-[bromo-(4-bromophenyl)methyl]-4-methylthiophene?
The IUPAC name of 2-[bromo-(4-bromophenyl)methyl]-4-methylthiophene (CID 130639777) is 2-[bromo-(4-bromophenyl)methyl]-4-methylthiophene.
What is the SMILES notation for 2-[bromo-(4-bromophenyl)methyl]-4-methylthiophene?
The canonical SMILES for 2-[bromo-(4-bromophenyl)methyl]-4-methylthiophene is Cc1csc(C(Br)c2ccc(Br)cc2)c1.
What is the InChIKey of 2-[bromo-(4-bromophenyl)methyl]-4-methylthiophene?
The InChIKey is NDLSPFILBBIMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Br2S/c1-8-6-11(15-7-8)12(14)9-2-4-10(13)5-3-9/h2-7,12H,1H3.
What are the key properties of 2-[bromo-(4-bromophenyl)methyl]-4-methylthiophene?
2-[bromo-(4-bromophenyl)methyl]-4-methylthiophene has a molecular weight of 346.09 g/mol, XLogP of 5.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(4-bromophenyl)methyl]-4-methylthiophene is sourced from PubChem (CID 130639777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).