3-[[fluoro(dimethyl)-λ4-sulfanyl]methyl]pentanenitrile

C8H16FNS — CID 131971329

IUPAC3-[[fluoro(dimethyl)-λ4-sulfanyl]methyl]pentanenitrile
SMILESCCC(CC#N)CS(C)(C)F
InChIInChI=1S/C8H16FNS/c1-4-8(5-6-10)7-11(2,3)9/h8H,4-5,7H2,1-3H3
InChIKeyWEBQLRHASMZYFX-UHFFFAOYSA-N
MW177.29 g/mol
LogP2.87
Rot. Bonds4

About 3-[[fluoro(dimethyl)-λ4-sulfanyl]methyl]pentanenitrile

3-[[fluoro(dimethyl)-λ4-sulfanyl]methyl]pentanenitrile (PubChem CID 131971329) has the molecular formula C8H16FNS and a molecular weight of 177.29 g/mol. Its IUPAC name is 3-[[fluoro(dimethyl)-λ4-sulfanyl]methyl]pentanenitrile.

Molecular Properties

Compound Name3-[[fluoro(dimethyl)-λ4-sulfanyl]methyl]pentanenitrile
PubChem CID131971329
Molecular FormulaC8H16FNS
Molecular Weight177.29 g/mol
Exact Mass177.10
IUPAC Name3-[[fluoro(dimethyl)-λ4-sulfanyl]methyl]pentanenitrile
SMILESCCC(CC#N)CS(C)(C)F
InChIInChI=1S/C8H16FNS/c1-4-8(5-6-10)7-11(2,3)9/h8H,4-5,7H2,1-3H3
InChIKeyWEBQLRHASMZYFX-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 3-[[fluoro(dimethyl)-λ4-sulfanyl]methyl]pentanenitrile?
The IUPAC name of 3-[[fluoro(dimethyl)-λ4-sulfanyl]methyl]pentanenitrile (CID 131971329) is 3-[[fluoro(dimethyl)-λ4-sulfanyl]methyl]pentanenitrile.
What is the SMILES notation for 3-[[fluoro(dimethyl)-λ4-sulfanyl]methyl]pentanenitrile?
The canonical SMILES for 3-[[fluoro(dimethyl)-λ4-sulfanyl]methyl]pentanenitrile is CCC(CC#N)CS(C)(C)F.
What is the InChIKey of 3-[[fluoro(dimethyl)-λ4-sulfanyl]methyl]pentanenitrile?
The InChIKey is WEBQLRHASMZYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16FNS/c1-4-8(5-6-10)7-11(2,3)9/h8H,4-5,7H2,1-3H3.
What are the key properties of 3-[[fluoro(dimethyl)-λ4-sulfanyl]methyl]pentanenitrile?
3-[[fluoro(dimethyl)-λ4-sulfanyl]methyl]pentanenitrile 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 3-[[fluoro(dimethyl)-λ4-sulfanyl]methyl]pentanenitrile is sourced from PubChem (CID 131971329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).