4-bromo-2-(bromomethyl)-7-methylsulfanyl-1-benzothiophene

C10H8Br2S2 — CID 130971896

IUPAC4-bromo-2-(bromomethyl)-7-methylsulfanyl-1-benzothiophene
SMILESCSc1ccc(Br)c2cc(CBr)sc12
InChIInChI=1S/C10H8Br2S2/c1-13-9-3-2-8(12)7-4-6(5-11)14-10(7)9/h2-4H,5H2,1H3
InChIKeyYWWNXBUKZPQHDG-UHFFFAOYSA-N
MW352.12 g/mol
LogP5.28
Rot. Bonds2

About 4-bromo-2-(bromomethyl)-7-methylsulfanyl-1-benzothiophene

4-bromo-2-(bromomethyl)-7-methylsulfanyl-1-benzothiophene (PubChem CID 130971896) has the molecular formula C10H8Br2S2 and a molecular weight of 352.12 g/mol. Its IUPAC name is 4-bromo-2-(bromomethyl)-7-methylsulfanyl-1-benzothiophene.

Molecular Properties

Compound Name4-bromo-2-(bromomethyl)-7-methylsulfanyl-1-benzothiophene
PubChem CID130971896
Molecular FormulaC10H8Br2S2
Molecular Weight352.12 g/mol
Exact Mass349.84
IUPAC Name4-bromo-2-(bromomethyl)-7-methylsulfanyl-1-benzothiophene
SMILESCSc1ccc(Br)c2cc(CBr)sc12
InChIInChI=1S/C10H8Br2S2/c1-13-9-3-2-8(12)7-4-6(5-11)14-10(7)9/h2-4H,5H2,1H3
InChIKeyYWWNXBUKZPQHDG-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

2-(bromomethyl)-7-methylsulfanyl-1-benzothiophen-4-amine
CID 131030882
4-(bromomethyl)-2-methyl-7-methylsulfanyl-1-benzothiophene
CID 131096710
6-bromo-7-(bromomethyl)-4-methylsulfanyl-1-benzothiophene
CID 130951781
(7-fluoro-4-methylsulfanyl-1-benzothiophen-2-yl)methanol
CID 131145556
(7-methyl-4-methylsulfanyl-1-benzothiophen-2-yl)methanol
CID 130821638
4-bromo-7-fluoro-2-methylsulfanyl-1-benzothiophene
CID 131091429
2-(bromomethyl)-7-methyl-1-benzothiophen-4-amine
CID 131075929
2-(bromomethyl)-5-methylsulfanyl-1-benzothiophen-7-amine
CID 131053468
2-(bromomethyl)-5-fluoro-6-methylsulfanyl-1-benzothiophene
CID 130985198
2,4-diiodo-7-methylsulfanyl-1-benzothiophene
CID 130941735
2-fluoro-7-methylsulfanyl-1-benzothiophen-4-ol
CID 130942183
2-(bromomethyl)-7-methoxy-4-methyl-1-benzothiophene
CID 130805590

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(bromomethyl)-7-methylsulfanyl-1-benzothiophene?
The IUPAC name of 4-bromo-2-(bromomethyl)-7-methylsulfanyl-1-benzothiophene (CID 130971896) is 4-bromo-2-(bromomethyl)-7-methylsulfanyl-1-benzothiophene.
What is the SMILES notation for 4-bromo-2-(bromomethyl)-7-methylsulfanyl-1-benzothiophene?
The canonical SMILES for 4-bromo-2-(bromomethyl)-7-methylsulfanyl-1-benzothiophene is CSc1ccc(Br)c2cc(CBr)sc12.
What is the InChIKey of 4-bromo-2-(bromomethyl)-7-methylsulfanyl-1-benzothiophene?
The InChIKey is YWWNXBUKZPQHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Br2S2/c1-13-9-3-2-8(12)7-4-6(5-11)14-10(7)9/h2-4H,5H2,1H3.
What are the key properties of 4-bromo-2-(bromomethyl)-7-methylsulfanyl-1-benzothiophene?
4-bromo-2-(bromomethyl)-7-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 4-bromo-2-(bromomethyl)-7-methylsulfanyl-1-benzothiophene is sourced from PubChem (CID 130971896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).