4-bromo-3-(difluoromethyl)-2-methylsulfinylbenzonitrile

C9H6BrF2NOS — CID 146451310

IUPAC4-bromo-3-(difluoromethyl)-2-methylsulfinylbenzonitrile
SMILESCS(=O)c1c(C#N)ccc(Br)c1C(F)F
InChIInChI=1S/C9H6BrF2NOS/c1-15(14)8-5(4-13)2-3-6(10)7(8)9(11)12/h2-3,9H,1H3
InChIKeyRZKXWZCGLSLNMU-UHFFFAOYSA-N
MW294.12 g/mol
LogP3.00
Rot. Bonds2

About 4-bromo-3-(difluoromethyl)-2-methylsulfinylbenzonitrile

4-bromo-3-(difluoromethyl)-2-methylsulfinylbenzonitrile (PubChem CID 146451310) has the molecular formula C9H6BrF2NOS and a molecular weight of 294.12 g/mol. Its IUPAC name is 4-bromo-3-(difluoromethyl)-2-methylsulfinylbenzonitrile.

Molecular Properties

Compound Name4-bromo-3-(difluoromethyl)-2-methylsulfinylbenzonitrile
PubChem CID146451310
Molecular FormulaC9H6BrF2NOS
Molecular Weight294.12 g/mol
Exact Mass292.93
IUPAC Name4-bromo-3-(difluoromethyl)-2-methylsulfinylbenzonitrile
SMILESCS(=O)c1c(C#N)ccc(Br)c1C(F)F
InChIInChI=1S/C9H6BrF2NOS/c1-15(14)8-5(4-13)2-3-6(10)7(8)9(11)12/h2-3,9H,1H3
InChIKeyRZKXWZCGLSLNMU-UHFFFAOYSA-N
XLogP3.00
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.12
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(difluoromethyl)-2-methylsulfinylbenzonitrile?
The IUPAC name of 4-bromo-3-(difluoromethyl)-2-methylsulfinylbenzonitrile (CID 146451310) is 4-bromo-3-(difluoromethyl)-2-methylsulfinylbenzonitrile.
What is the SMILES notation for 4-bromo-3-(difluoromethyl)-2-methylsulfinylbenzonitrile?
The canonical SMILES for 4-bromo-3-(difluoromethyl)-2-methylsulfinylbenzonitrile is CS(=O)c1c(C#N)ccc(Br)c1C(F)F.
What is the InChIKey of 4-bromo-3-(difluoromethyl)-2-methylsulfinylbenzonitrile?
The InChIKey is RZKXWZCGLSLNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF2NOS/c1-15(14)8-5(4-13)2-3-6(10)7(8)9(11)12/h2-3,9H,1H3.
What are the key properties of 4-bromo-3-(difluoromethyl)-2-methylsulfinylbenzonitrile?
4-bromo-3-(difluoromethyl)-2-methylsulfinylbenzonitrile has a molecular weight of 294.12 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(difluoromethyl)-2-methylsulfinylbenzonitrile is sourced from PubChem (CID 146451310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).