2-bromo-3-fluoro-6-methylsulfinylbenzonitrile

C8H5BrFNOS — CID 118164995

IUPAC2-bromo-3-fluoro-6-methylsulfinylbenzonitrile
SMILESCS(=O)c1ccc(F)c(Br)c1C#N
InChIInChI=1S/C8H5BrFNOS/c1-13(12)7-3-2-6(10)8(9)5(7)4-11/h2-3H,1H3
InChIKeyRAALDXQFUMPRPW-UHFFFAOYSA-N
MW262.10 g/mol
LogP2.20
Rot. Bonds1

About 2-bromo-3-fluoro-6-methylsulfinylbenzonitrile

2-bromo-3-fluoro-6-methylsulfinylbenzonitrile (PubChem CID 118164995) has the molecular formula C8H5BrFNOS and a molecular weight of 262.10 g/mol. Its IUPAC name is 2-bromo-3-fluoro-6-methylsulfinylbenzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-6-methylsulfinylbenzonitrile
PubChem CID118164995
Molecular FormulaC8H5BrFNOS
Molecular Weight262.10 g/mol
Exact Mass260.93
IUPAC Name2-bromo-3-fluoro-6-methylsulfinylbenzonitrile
SMILESCS(=O)c1ccc(F)c(Br)c1C#N
InChIInChI=1S/C8H5BrFNOS/c1-13(12)7-3-2-6(10)8(9)5(7)4-11/h2-3H,1H3
InChIKeyRAALDXQFUMPRPW-UHFFFAOYSA-N
XLogP2.20
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.10
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-6-methylsulfinylbenzonitrile?
The IUPAC name of 2-bromo-3-fluoro-6-methylsulfinylbenzonitrile (CID 118164995) is 2-bromo-3-fluoro-6-methylsulfinylbenzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-6-methylsulfinylbenzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-6-methylsulfinylbenzonitrile is CS(=O)c1ccc(F)c(Br)c1C#N.
What is the InChIKey of 2-bromo-3-fluoro-6-methylsulfinylbenzonitrile?
The InChIKey is RAALDXQFUMPRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrFNOS/c1-13(12)7-3-2-6(10)8(9)5(7)4-11/h2-3H,1H3.
What are the key properties of 2-bromo-3-fluoro-6-methylsulfinylbenzonitrile?
2-bromo-3-fluoro-6-methylsulfinylbenzonitrile has a molecular weight of 262.10 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-6-methylsulfinylbenzonitrile is sourced from PubChem (CID 118164995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).