5-fluoro-2-(methylsulfanylmethyl)benzonitrile

C9H8FNS — CID 126996271

IUPAC5-fluoro-2-(methylsulfanylmethyl)benzonitrile
SMILESCSCc1ccc(F)cc1C#N
InChIInChI=1S/C9H8FNS/c1-12-6-7-2-3-9(10)4-8(7)5-11/h2-4H,6H2,1H3
InChIKeyDDXQIVIXZPRSGK-UHFFFAOYSA-N
MW181.23 g/mol
LogP2.56
Rot. Bonds2

About 5-fluoro-2-(methylsulfanylmethyl)benzonitrile

5-fluoro-2-(methylsulfanylmethyl)benzonitrile (PubChem CID 126996271) has the molecular formula C9H8FNS and a molecular weight of 181.23 g/mol. Its IUPAC name is 5-fluoro-2-(methylsulfanylmethyl)benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-(methylsulfanylmethyl)benzonitrile
PubChem CID126996271
Molecular FormulaC9H8FNS
Molecular Weight181.23 g/mol
Exact Mass181.04
IUPAC Name5-fluoro-2-(methylsulfanylmethyl)benzonitrile
SMILESCSCc1ccc(F)cc1C#N
InChIInChI=1S/C9H8FNS/c1-12-6-7-2-3-9(10)4-8(7)5-11/h2-4H,6H2,1H3
InChIKeyDDXQIVIXZPRSGK-UHFFFAOYSA-N
XLogP2.56
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(methylsulfanylmethyl)benzonitrile?
The IUPAC name of 5-fluoro-2-(methylsulfanylmethyl)benzonitrile (CID 126996271) is 5-fluoro-2-(methylsulfanylmethyl)benzonitrile.
What is the SMILES notation for 5-fluoro-2-(methylsulfanylmethyl)benzonitrile?
The canonical SMILES for 5-fluoro-2-(methylsulfanylmethyl)benzonitrile is CSCc1ccc(F)cc1C#N.
What is the InChIKey of 5-fluoro-2-(methylsulfanylmethyl)benzonitrile?
The InChIKey is DDXQIVIXZPRSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNS/c1-12-6-7-2-3-9(10)4-8(7)5-11/h2-4H,6H2,1H3.
What are the key properties of 5-fluoro-2-(methylsulfanylmethyl)benzonitrile?
5-fluoro-2-(methylsulfanylmethyl)benzonitrile has a molecular weight of 181.23 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(methylsulfanylmethyl)benzonitrile is sourced from PubChem (CID 126996271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).