2-chloro-3-fluoro-6-methylsulfanylbenzonitrile

C8H5ClFNS — CID 118165117

IUPAC2-chloro-3-fluoro-6-methylsulfanylbenzonitrile
SMILESCSc1ccc(F)c(Cl)c1C#N
InChIInChI=1S/C8H5ClFNS/c1-12-7-3-2-6(10)8(9)5(7)4-11/h2-3H,1H3
InChIKeyFMTZZOOVCZZYQF-UHFFFAOYSA-N
MW201.65 g/mol
LogP3.07
Rot. Bonds1

About 2-chloro-3-fluoro-6-methylsulfanylbenzonitrile

2-chloro-3-fluoro-6-methylsulfanylbenzonitrile (PubChem CID 118165117) has the molecular formula C8H5ClFNS and a molecular weight of 201.65 g/mol. Its IUPAC name is 2-chloro-3-fluoro-6-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-chloro-3-fluoro-6-methylsulfanylbenzonitrile
PubChem CID118165117
Molecular FormulaC8H5ClFNS
Molecular Weight201.65 g/mol
Exact Mass200.98
IUPAC Name2-chloro-3-fluoro-6-methylsulfanylbenzonitrile
SMILESCSc1ccc(F)c(Cl)c1C#N
InChIInChI=1S/C8H5ClFNS/c1-12-7-3-2-6(10)8(9)5(7)4-11/h2-3H,1H3
InChIKeyFMTZZOOVCZZYQF-UHFFFAOYSA-N
XLogP3.07
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.65
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-fluoro-6-methylsulfanylbenzonitrile?
The IUPAC name of 2-chloro-3-fluoro-6-methylsulfanylbenzonitrile (CID 118165117) is 2-chloro-3-fluoro-6-methylsulfanylbenzonitrile.
What is the SMILES notation for 2-chloro-3-fluoro-6-methylsulfanylbenzonitrile?
The canonical SMILES for 2-chloro-3-fluoro-6-methylsulfanylbenzonitrile is CSc1ccc(F)c(Cl)c1C#N.
What is the InChIKey of 2-chloro-3-fluoro-6-methylsulfanylbenzonitrile?
The InChIKey is FMTZZOOVCZZYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClFNS/c1-12-7-3-2-6(10)8(9)5(7)4-11/h2-3H,1H3.
What are the key properties of 2-chloro-3-fluoro-6-methylsulfanylbenzonitrile?
2-chloro-3-fluoro-6-methylsulfanylbenzonitrile has a molecular weight of 201.65 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-fluoro-6-methylsulfanylbenzonitrile is sourced from PubChem (CID 118165117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).