2-(bromomethyl)-5-fluoro-6-methylsulfanyl-1-benzothiophene

C10H8BrFS2 — CID 130985198

IUPAC2-(bromomethyl)-5-fluoro-6-methylsulfanyl-1-benzothiophene
SMILESCSc1cc2sc(CBr)cc2cc1F
InChIInChI=1S/C10H8BrFS2/c1-13-10-4-9-6(3-8(10)12)2-7(5-11)14-9/h2-4H,5H2,1H3
InChIKeyKQXMWEHWFGQPIC-UHFFFAOYSA-N
MW291.21 g/mol
LogP4.66
Rot. Bonds2

About 2-(bromomethyl)-5-fluoro-6-methylsulfanyl-1-benzothiophene

2-(bromomethyl)-5-fluoro-6-methylsulfanyl-1-benzothiophene (PubChem CID 130985198) has the molecular formula C10H8BrFS2 and a molecular weight of 291.21 g/mol. Its IUPAC name is 2-(bromomethyl)-5-fluoro-6-methylsulfanyl-1-benzothiophene.

Molecular Properties

Compound Name2-(bromomethyl)-5-fluoro-6-methylsulfanyl-1-benzothiophene
PubChem CID130985198
Molecular FormulaC10H8BrFS2
Molecular Weight291.21 g/mol
Exact Mass289.92
IUPAC Name2-(bromomethyl)-5-fluoro-6-methylsulfanyl-1-benzothiophene
SMILESCSc1cc2sc(CBr)cc2cc1F
InChIInChI=1S/C10H8BrFS2/c1-13-10-4-9-6(3-8(10)12)2-7(5-11)14-9/h2-4H,5H2,1H3
InChIKeyKQXMWEHWFGQPIC-UHFFFAOYSA-N
XLogP4.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.21
LogP ≤ 54.66
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 2-(bromomethyl)-5-fluoro-6-methylsulfanyl-1-benzothiophene?
The IUPAC name of 2-(bromomethyl)-5-fluoro-6-methylsulfanyl-1-benzothiophene (CID 130985198) is 2-(bromomethyl)-5-fluoro-6-methylsulfanyl-1-benzothiophene.
What is the SMILES notation for 2-(bromomethyl)-5-fluoro-6-methylsulfanyl-1-benzothiophene?
The canonical SMILES for 2-(bromomethyl)-5-fluoro-6-methylsulfanyl-1-benzothiophene is CSc1cc2sc(CBr)cc2cc1F.
What is the InChIKey of 2-(bromomethyl)-5-fluoro-6-methylsulfanyl-1-benzothiophene?
The InChIKey is KQXMWEHWFGQPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrFS2/c1-13-10-4-9-6(3-8(10)12)2-7(5-11)14-9/h2-4H,5H2,1H3.
What are the key properties of 2-(bromomethyl)-5-fluoro-6-methylsulfanyl-1-benzothiophene?
2-(bromomethyl)-5-fluoro-6-methylsulfanyl-1-benzothiophene has a molecular weight of 291.21 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-5-fluoro-6-methylsulfanyl-1-benzothiophene is sourced from PubChem (CID 130985198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).