2-(2-fluorophenyl)sulfanyl-3-methylhexanenitrile

C13H16FNS — CID 107886211

IUPAC2-(2-fluorophenyl)sulfanyl-3-methylhexanenitrile
SMILESCCCC(C)C(C#N)Sc1ccccc1F
InChIInChI=1S/C13H16FNS/c1-3-6-10(2)13(9-15)16-12-8-5-4-7-11(12)14/h4-5,7-8,10,13H,3,6H2,1-2H3
InChIKeyBFHXPTINFSMSJS-UHFFFAOYSA-N
MW237.34 g/mol
LogP4.25
Rot. Bonds5

About 2-(2-fluorophenyl)sulfanyl-3-methylhexanenitrile

2-(2-fluorophenyl)sulfanyl-3-methylhexanenitrile (PubChem CID 107886211) has the molecular formula C13H16FNS and a molecular weight of 237.34 g/mol. Its IUPAC name is 2-(2-fluorophenyl)sulfanyl-3-methylhexanenitrile.

Molecular Properties

Compound Name2-(2-fluorophenyl)sulfanyl-3-methylhexanenitrile
PubChem CID107886211
Molecular FormulaC13H16FNS
Molecular Weight237.34 g/mol
Exact Mass237.10
IUPAC Name2-(2-fluorophenyl)sulfanyl-3-methylhexanenitrile
SMILESCCCC(C)C(C#N)Sc1ccccc1F
InChIInChI=1S/C13H16FNS/c1-3-6-10(2)13(9-15)16-12-8-5-4-7-11(12)14/h4-5,7-8,10,13H,3,6H2,1-2H3
InChIKeyBFHXPTINFSMSJS-UHFFFAOYSA-N
XLogP4.25
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)sulfanyl-3-methylhexanenitrile?
The IUPAC name of 2-(2-fluorophenyl)sulfanyl-3-methylhexanenitrile (CID 107886211) is 2-(2-fluorophenyl)sulfanyl-3-methylhexanenitrile.
What is the SMILES notation for 2-(2-fluorophenyl)sulfanyl-3-methylhexanenitrile?
The canonical SMILES for 2-(2-fluorophenyl)sulfanyl-3-methylhexanenitrile is CCCC(C)C(C#N)Sc1ccccc1F.
What is the InChIKey of 2-(2-fluorophenyl)sulfanyl-3-methylhexanenitrile?
The InChIKey is BFHXPTINFSMSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNS/c1-3-6-10(2)13(9-15)16-12-8-5-4-7-11(12)14/h4-5,7-8,10,13H,3,6H2,1-2H3.
What are the key properties of 2-(2-fluorophenyl)sulfanyl-3-methylhexanenitrile?
2-(2-fluorophenyl)sulfanyl-3-methylhexanenitrile has a molecular weight of 237.34 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)sulfanyl-3-methylhexanenitrile is sourced from PubChem (CID 107886211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).