3-bromo-4-(bromomethyl)-2-methylsulfanyl-1-benzothiophene

C10H8Br2S2 — CID 131146096

IUPAC3-bromo-4-(bromomethyl)-2-methylsulfanyl-1-benzothiophene
SMILESCSc1sc2cccc(CBr)c2c1Br
InChIInChI=1S/C10H8Br2S2/c1-13-10-9(12)8-6(5-11)3-2-4-7(8)14-10/h2-4H,5H2,1H3
InChIKeyVFDBCCWYCIEGLF-UHFFFAOYSA-N
MW352.12 g/mol
LogP5.28
Rot. Bonds2

About 3-bromo-4-(bromomethyl)-2-methylsulfanyl-1-benzothiophene

3-bromo-4-(bromomethyl)-2-methylsulfanyl-1-benzothiophene (PubChem CID 131146096) has the molecular formula C10H8Br2S2 and a molecular weight of 352.12 g/mol. Its IUPAC name is 3-bromo-4-(bromomethyl)-2-methylsulfanyl-1-benzothiophene.

Molecular Properties

Compound Name3-bromo-4-(bromomethyl)-2-methylsulfanyl-1-benzothiophene
PubChem CID131146096
Molecular FormulaC10H8Br2S2
Molecular Weight352.12 g/mol
Exact Mass349.84
IUPAC Name3-bromo-4-(bromomethyl)-2-methylsulfanyl-1-benzothiophene
SMILESCSc1sc2cccc(CBr)c2c1Br
InChIInChI=1S/C10H8Br2S2/c1-13-10-9(12)8-6(5-11)3-2-4-7(8)14-10/h2-4H,5H2,1H3
InChIKeyVFDBCCWYCIEGLF-UHFFFAOYSA-N
XLogP5.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.12
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(bromomethyl)-2-fluoro-1-benzothiophen-3-yl]methanol
CID 130792423
3-fluoro-4-methyl-2-methylsulfanyl-1-benzothiophene
CID 130971332
(4-amino-2-methylsulfanyl-1-benzothiophen-3-yl)methanol
CID 130816502
1,5,9-tris(bromomethyl)triphenylene
CID 11071234
3-bromo-4-methylsulfanyl-1-benzothiophene-2-carbaldehyde
CID 130878594
3-bromo-4-(chloromethyl)-1-benzothiophene-2-carbonitrile
CID 130788905
6-(bromomethyl)-3-chloro-2-methylsulfanyl-1-benzothiophene
CID 130884787
3-amino-2-methylsulfanyl-1-benzothiophene-4-carbonitrile
CID 130898218
4-(bromomethyl)-2-chloro-1-benzothiophene
CID 14780509
2,3-bis(methylsulfanyl)-1-benzothiophene
CID 11009677
3,4-dibromo-2-methyl-1-benzothiophene
CID 131074757
2-bromo-1-[bromo(dideuterio)methyl]-3-(bromomethyl)benzene
CID 167556306

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(bromomethyl)-2-methylsulfanyl-1-benzothiophene?
The IUPAC name of 3-bromo-4-(bromomethyl)-2-methylsulfanyl-1-benzothiophene (CID 131146096) is 3-bromo-4-(bromomethyl)-2-methylsulfanyl-1-benzothiophene.
What is the SMILES notation for 3-bromo-4-(bromomethyl)-2-methylsulfanyl-1-benzothiophene?
The canonical SMILES for 3-bromo-4-(bromomethyl)-2-methylsulfanyl-1-benzothiophene is CSc1sc2cccc(CBr)c2c1Br.
What is the InChIKey of 3-bromo-4-(bromomethyl)-2-methylsulfanyl-1-benzothiophene?
The InChIKey is VFDBCCWYCIEGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Br2S2/c1-13-10-9(12)8-6(5-11)3-2-4-7(8)14-10/h2-4H,5H2,1H3.
What are the key properties of 3-bromo-4-(bromomethyl)-2-methylsulfanyl-1-benzothiophene?
3-bromo-4-(bromomethyl)-2-methylsulfanyl-1-benzothiophene has a molecular weight of 352.12 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(bromomethyl)-2-methylsulfanyl-1-benzothiophene is sourced from PubChem (CID 131146096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).