3-bromo-2-[bromo-(2-methylsulfanylphenyl)methyl]thiophene

C12H10Br2S2 — CID 80537224

IUPAC3-bromo-2-[bromo-(2-methylsulfanylphenyl)methyl]thiophene
SMILESCSc1ccccc1C(Br)c1sccc1Br
InChIInChI=1S/C12H10Br2S2/c1-15-10-5-3-2-4-8(10)11(14)12-9(13)6-7-16-12/h2-7,11H,1H3
InChIKeyGINBQMDMHKQHAQ-UHFFFAOYSA-N
MW378.15 g/mol
LogP5.72
Rot. Bonds3

About 3-bromo-2-[bromo-(2-methylsulfanylphenyl)methyl]thiophene

3-bromo-2-[bromo-(2-methylsulfanylphenyl)methyl]thiophene (PubChem CID 80537224) has the molecular formula C12H10Br2S2 and a molecular weight of 378.15 g/mol. Its IUPAC name is 3-bromo-2-[bromo-(2-methylsulfanylphenyl)methyl]thiophene.

Molecular Properties

Compound Name3-bromo-2-[bromo-(2-methylsulfanylphenyl)methyl]thiophene
PubChem CID80537224
Molecular FormulaC12H10Br2S2
Molecular Weight378.15 g/mol
Exact Mass375.86
IUPAC Name3-bromo-2-[bromo-(2-methylsulfanylphenyl)methyl]thiophene
SMILESCSc1ccccc1C(Br)c1sccc1Br
InChIInChI=1S/C12H10Br2S2/c1-15-10-5-3-2-4-8(10)11(14)12-9(13)6-7-16-12/h2-7,11H,1H3
InChIKeyGINBQMDMHKQHAQ-UHFFFAOYSA-N
XLogP5.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.15
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-bromo-2-[bromo-(2-methylsulfanylphenyl)methyl]thiophene?
The IUPAC name of 3-bromo-2-[bromo-(2-methylsulfanylphenyl)methyl]thiophene (CID 80537224) is 3-bromo-2-[bromo-(2-methylsulfanylphenyl)methyl]thiophene.
What is the SMILES notation for 3-bromo-2-[bromo-(2-methylsulfanylphenyl)methyl]thiophene?
The canonical SMILES for 3-bromo-2-[bromo-(2-methylsulfanylphenyl)methyl]thiophene is CSc1ccccc1C(Br)c1sccc1Br.
What is the InChIKey of 3-bromo-2-[bromo-(2-methylsulfanylphenyl)methyl]thiophene?
The InChIKey is GINBQMDMHKQHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Br2S2/c1-15-10-5-3-2-4-8(10)11(14)12-9(13)6-7-16-12/h2-7,11H,1H3.
What are the key properties of 3-bromo-2-[bromo-(2-methylsulfanylphenyl)methyl]thiophene?
3-bromo-2-[bromo-(2-methylsulfanylphenyl)methyl]thiophene has a molecular weight of 378.15 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[bromo-(2-methylsulfanylphenyl)methyl]thiophene is sourced from PubChem (CID 80537224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).