4-bromo-3-(bromomethyl)-6-methyl-1-benzothiophene

C10H8Br2S — CID 130865317

IUPAC4-bromo-3-(bromomethyl)-6-methyl-1-benzothiophene
SMILESCc1cc(Br)c2c(CBr)csc2c1
InChIInChI=1S/C10H8Br2S/c1-6-2-8(12)10-7(4-11)5-13-9(10)3-6/h2-3,5H,4H2,1H3
InChIKeyCKDDTXNBVNJQRC-UHFFFAOYSA-N
MW320.05 g/mol
LogP4.87
Rot. Bonds1

About 4-bromo-3-(bromomethyl)-6-methyl-1-benzothiophene

4-bromo-3-(bromomethyl)-6-methyl-1-benzothiophene (PubChem CID 130865317) has the molecular formula C10H8Br2S and a molecular weight of 320.05 g/mol. Its IUPAC name is 4-bromo-3-(bromomethyl)-6-methyl-1-benzothiophene.

Molecular Properties

Compound Name4-bromo-3-(bromomethyl)-6-methyl-1-benzothiophene
PubChem CID130865317
Molecular FormulaC10H8Br2S
Molecular Weight320.05 g/mol
Exact Mass317.87
IUPAC Name4-bromo-3-(bromomethyl)-6-methyl-1-benzothiophene
SMILESCc1cc(Br)c2c(CBr)csc2c1
InChIInChI=1S/C10H8Br2S/c1-6-2-8(12)10-7(4-11)5-13-9(10)3-6/h2-3,5H,4H2,1H3
InChIKeyCKDDTXNBVNJQRC-UHFFFAOYSA-N
XLogP4.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.05
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-(bromomethyl)-1-benzothiophen-6-ol
CID 131145133
4-bromo-3-chloro-6-methyl-1-benzothiophene
CID 91756717
4-bromo-3-ethoxy-6-methyl-1-benzothiophene
CID 131138210
3-bromo-6-(bromomethyl)-4-ethyl-1-benzothiophene
CID 131098238
3-(bromomethyl)-6-ethyl-4-iodo-1-benzothiophene
CID 131123886
5-bromo-3-(bromomethyl)-1-benzothiophene-4-carbaldehyde
CID 130969989
5-bromo-3-(bromomethyl)-4-iodo-1-benzothiophene
CID 130901201
(4-bromo-3-methyl-1-benzothiophen-6-yl)methanol
CID 130839310
3-bromo-6-methyl-4-nitro-1-benzothiophene
CID 130805692
3,4,6-trimethyl-1-benzothiophene
CID 20824554
3-(bromomethyl)-5,6-difluoro-1-benzothiophene
CID 130855657
3-(bromomethyl)-4-sulfanyl-1-benzothiophene-6-carbaldehyde
CID 131033948

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(bromomethyl)-6-methyl-1-benzothiophene?
The IUPAC name of 4-bromo-3-(bromomethyl)-6-methyl-1-benzothiophene (CID 130865317) is 4-bromo-3-(bromomethyl)-6-methyl-1-benzothiophene.
What is the SMILES notation for 4-bromo-3-(bromomethyl)-6-methyl-1-benzothiophene?
The canonical SMILES for 4-bromo-3-(bromomethyl)-6-methyl-1-benzothiophene is Cc1cc(Br)c2c(CBr)csc2c1.
What is the InChIKey of 4-bromo-3-(bromomethyl)-6-methyl-1-benzothiophene?
The InChIKey is CKDDTXNBVNJQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Br2S/c1-6-2-8(12)10-7(4-11)5-13-9(10)3-6/h2-3,5H,4H2,1H3.
What are the key properties of 4-bromo-3-(bromomethyl)-6-methyl-1-benzothiophene?
4-bromo-3-(bromomethyl)-6-methyl-1-benzothiophene has a molecular weight of 320.05 g/mol, XLogP of 4.87, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(bromomethyl)-6-methyl-1-benzothiophene is sourced from PubChem (CID 130865317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).