4-[fluoro(dimethyl)-λ4-sulfanyl]-2-methylpentanenitrile

C8H16FNS — CID 131971221

IUPAC4-[fluoro(dimethyl)-λ4-sulfanyl]-2-methylpentanenitrile
SMILESCC(C#N)CC(C)S(C)(C)F
InChIInChI=1S/C8H16FNS/c1-7(6-10)5-8(2)11(3,4)9/h7-8H,5H2,1-4H3
InChIKeyOPKNUEQXFSSBJO-UHFFFAOYSA-N
MW177.29 g/mol
LogP2.87
Rot. Bonds3

About 4-[fluoro(dimethyl)-λ4-sulfanyl]-2-methylpentanenitrile

4-[fluoro(dimethyl)-λ4-sulfanyl]-2-methylpentanenitrile (PubChem CID 131971221) has the molecular formula C8H16FNS and a molecular weight of 177.29 g/mol. Its IUPAC name is 4-[fluoro(dimethyl)-λ4-sulfanyl]-2-methylpentanenitrile.

Molecular Properties

Compound Name4-[fluoro(dimethyl)-λ4-sulfanyl]-2-methylpentanenitrile
PubChem CID131971221
Molecular FormulaC8H16FNS
Molecular Weight177.29 g/mol
Exact Mass177.10
IUPAC Name4-[fluoro(dimethyl)-λ4-sulfanyl]-2-methylpentanenitrile
SMILESCC(C#N)CC(C)S(C)(C)F
InChIInChI=1S/C8H16FNS/c1-7(6-10)5-8(2)11(3,4)9/h7-8H,5H2,1-4H3
InChIKeyOPKNUEQXFSSBJO-UHFFFAOYSA-N
XLogP2.87
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[fluoro(dimethyl)-λ4-sulfanyl]-2-methylpentanenitrile?
The IUPAC name of 4-[fluoro(dimethyl)-λ4-sulfanyl]-2-methylpentanenitrile (CID 131971221) is 4-[fluoro(dimethyl)-λ4-sulfanyl]-2-methylpentanenitrile.
What is the SMILES notation for 4-[fluoro(dimethyl)-λ4-sulfanyl]-2-methylpentanenitrile?
The canonical SMILES for 4-[fluoro(dimethyl)-λ4-sulfanyl]-2-methylpentanenitrile is CC(C#N)CC(C)S(C)(C)F.
What is the InChIKey of 4-[fluoro(dimethyl)-λ4-sulfanyl]-2-methylpentanenitrile?
The InChIKey is OPKNUEQXFSSBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16FNS/c1-7(6-10)5-8(2)11(3,4)9/h7-8H,5H2,1-4H3.
What are the key properties of 4-[fluoro(dimethyl)-λ4-sulfanyl]-2-methylpentanenitrile?
4-[fluoro(dimethyl)-λ4-sulfanyl]-2-methylpentanenitrile has a molecular weight of 177.29 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[fluoro(dimethyl)-λ4-sulfanyl]-2-methylpentanenitrile is sourced from PubChem (CID 131971221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).