2-ethyl-4-[fluoro(dimethyl)-λ4-sulfanyl]butanenitrile

C8H16FNS — CID 131971220

IUPAC2-ethyl-4-[fluoro(dimethyl)-λ4-sulfanyl]butanenitrile
SMILESCCC(C#N)CCS(C)(C)F
InChIInChI=1S/C8H16FNS/c1-4-8(7-10)5-6-11(2,3)9/h8H,4-6H2,1-3H3
InChIKeyDJTXVNWEHYLLLX-UHFFFAOYSA-N
MW177.29 g/mol
LogP2.87
Rot. Bonds4

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

2-ethyl-4-[fluoro(dimethyl)-λ4-sulfanyl]butanenitrile (PubChem CID 131971220) has the molecular formula C8H16FNS and a molecular weight of 177.29 g/mol. Its IUPAC name is 2-ethyl-4-[fluoro(dimethyl)-λ4-sulfanyl]butanenitrile.

Molecular Properties

Compound Name2-ethyl-4-[fluoro(dimethyl)-λ4-sulfanyl]butanenitrile
PubChem CID131971220
Molecular FormulaC8H16FNS
Molecular Weight177.29 g/mol
Exact Mass177.10
IUPAC Name2-ethyl-4-[fluoro(dimethyl)-λ4-sulfanyl]butanenitrile
SMILESCCC(C#N)CCS(C)(C)F
InChIInChI=1S/C8H16FNS/c1-4-8(7-10)5-6-11(2,3)9/h8H,4-6H2,1-3H3
InChIKeyDJTXVNWEHYLLLX-UHFFFAOYSA-N
XLogP2.87
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
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 2-ethyl-4-[fluoro(dimethyl)-λ4-sulfanyl]butanenitrile?
The IUPAC name of 2-ethyl-4-[fluoro(dimethyl)-λ4-sulfanyl]butanenitrile (CID 131971220) is 2-ethyl-4-[fluoro(dimethyl)-λ4-sulfanyl]butanenitrile.
What is the SMILES notation for 2-ethyl-4-[fluoro(dimethyl)-λ4-sulfanyl]butanenitrile?
The canonical SMILES for 2-ethyl-4-[fluoro(dimethyl)-λ4-sulfanyl]butanenitrile is CCC(C#N)CCS(C)(C)F.
What is the InChIKey of 2-ethyl-4-[fluoro(dimethyl)-λ4-sulfanyl]butanenitrile?
The InChIKey is DJTXVNWEHYLLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16FNS/c1-4-8(7-10)5-6-11(2,3)9/h8H,4-6H2,1-3H3.
What are the key properties of 2-ethyl-4-[fluoro(dimethyl)-λ4-sulfanyl]butanenitrile?
2-ethyl-4-[fluoro(dimethyl)-λ4-sulfanyl]butanenitrile has a molecular weight of 177.29 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[fluoro(dimethyl)-λ4-sulfanyl]butanenitrile is sourced from PubChem (CID 131971220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).