5-bromo-7-(bromomethyl)-6-methylsulfanyl-1-benzothiophene

C10H8Br2S2 — CID 130788892

IUPAC5-bromo-7-(bromomethyl)-6-methylsulfanyl-1-benzothiophene
SMILESCSc1c(Br)cc2ccsc2c1CBr
InChIInChI=1S/C10H8Br2S2/c1-13-10-7(5-11)9-6(2-3-14-9)4-8(10)12/h2-4H,5H2,1H3
InChIKeyPPSOBUCWRKGJGH-UHFFFAOYSA-N
MW352.12 g/mol
LogP5.28
Rot. Bonds2

About 5-bromo-7-(bromomethyl)-6-methylsulfanyl-1-benzothiophene

5-bromo-7-(bromomethyl)-6-methylsulfanyl-1-benzothiophene (PubChem CID 130788892) has the molecular formula C10H8Br2S2 and a molecular weight of 352.12 g/mol. Its IUPAC name is 5-bromo-7-(bromomethyl)-6-methylsulfanyl-1-benzothiophene.

Molecular Properties

Compound Name5-bromo-7-(bromomethyl)-6-methylsulfanyl-1-benzothiophene
PubChem CID130788892
Molecular FormulaC10H8Br2S2
Molecular Weight352.12 g/mol
Exact Mass349.84
IUPAC Name5-bromo-7-(bromomethyl)-6-methylsulfanyl-1-benzothiophene
SMILESCSc1c(Br)cc2ccsc2c1CBr
InChIInChI=1S/C10H8Br2S2/c1-13-10-7(5-11)9-6(2-3-14-9)4-8(10)12/h2-4H,5H2,1H3
InChIKeyPPSOBUCWRKGJGH-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

6-bromo-4-(bromomethyl)-5-methylsulfanyl-1-benzothiophene
CID 130788896
7-ethyl-5-iodo-6-methylsulfanyl-1-benzothiophene
CID 130854626
6-bromo-7-(bromomethyl)-4-methylsulfanyl-1-benzothiophene
CID 130951781
(5-bromo-6-chloro-1-benzothiophen-7-yl)methanol
CID 130821217
(5-bromo-7-ethyl-1-benzothiophen-6-yl)methanol
CID 130898537
5-bromo-6,7-dichloro-1-benzothiophene
CID 70337047
6-(bromomethyl)-7-chloro-5-fluoro-1-benzothiophene
CID 130805698
6-(bromomethyl)-5-fluoro-1-benzothiophen-7-ol
CID 130878622
6-methylsulfanyl-1-benzothiophene-5,7-diamine
CID 131053735
6-(bromomethyl)-7-iodo-5-methoxy-1-benzothiophene
CID 130855156
6-bromo-5-(bromomethyl)-1-benzothiophene-7-thiol
CID 131146093
(5-methylsulfanyl-7-sulfanyl-1-benzothiophen-6-yl)methanol
CID 130821394

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-(bromomethyl)-6-methylsulfanyl-1-benzothiophene?
The IUPAC name of 5-bromo-7-(bromomethyl)-6-methylsulfanyl-1-benzothiophene (CID 130788892) is 5-bromo-7-(bromomethyl)-6-methylsulfanyl-1-benzothiophene.
What is the SMILES notation for 5-bromo-7-(bromomethyl)-6-methylsulfanyl-1-benzothiophene?
The canonical SMILES for 5-bromo-7-(bromomethyl)-6-methylsulfanyl-1-benzothiophene is CSc1c(Br)cc2ccsc2c1CBr.
What is the InChIKey of 5-bromo-7-(bromomethyl)-6-methylsulfanyl-1-benzothiophene?
The InChIKey is PPSOBUCWRKGJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Br2S2/c1-13-10-7(5-11)9-6(2-3-14-9)4-8(10)12/h2-4H,5H2,1H3.
What are the key properties of 5-bromo-7-(bromomethyl)-6-methylsulfanyl-1-benzothiophene?
5-bromo-7-(bromomethyl)-6-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 5-bromo-7-(bromomethyl)-6-methylsulfanyl-1-benzothiophene is sourced from PubChem (CID 130788892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).