2-[[difluoro(methyl)-λ4-sulfanyl]methyl]butanenitrile

C6H11F2NS — CID 131971168

IUPAC2-[[difluoro(methyl)-λ4-sulfanyl]methyl]butanenitrile
SMILESCCC(C#N)CS(C)(F)F
InChIInChI=1S/C6H11F2NS/c1-3-6(4-9)5-10(2,7)8/h6H,3,5H2,1-2H3
InChIKeyYQOJKPDRBNZKMP-UHFFFAOYSA-N
MW167.22 g/mol
LogP2.74
Rot. Bonds3

About 2-[[difluoro(methyl)-λ4-sulfanyl]methyl]butanenitrile

2-[[difluoro(methyl)-λ4-sulfanyl]methyl]butanenitrile (PubChem CID 131971168) has the molecular formula C6H11F2NS and a molecular weight of 167.22 g/mol. Its IUPAC name is 2-[[difluoro(methyl)-λ4-sulfanyl]methyl]butanenitrile.

Molecular Properties

Compound Name2-[[difluoro(methyl)-λ4-sulfanyl]methyl]butanenitrile
PubChem CID131971168
Molecular FormulaC6H11F2NS
Molecular Weight167.22 g/mol
Exact Mass167.06
IUPAC Name2-[[difluoro(methyl)-λ4-sulfanyl]methyl]butanenitrile
SMILESCCC(C#N)CS(C)(F)F
InChIInChI=1S/C6H11F2NS/c1-3-6(4-9)5-10(2,7)8/h6H,3,5H2,1-2H3
InChIKeyYQOJKPDRBNZKMP-UHFFFAOYSA-N
XLogP2.74
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.22
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[[difluoro(methyl)-λ4-sulfanyl]methyl]butanenitrile?
The IUPAC name of 2-[[difluoro(methyl)-λ4-sulfanyl]methyl]butanenitrile (CID 131971168) is 2-[[difluoro(methyl)-λ4-sulfanyl]methyl]butanenitrile.
What is the SMILES notation for 2-[[difluoro(methyl)-λ4-sulfanyl]methyl]butanenitrile?
The canonical SMILES for 2-[[difluoro(methyl)-λ4-sulfanyl]methyl]butanenitrile is CCC(C#N)CS(C)(F)F.
What is the InChIKey of 2-[[difluoro(methyl)-λ4-sulfanyl]methyl]butanenitrile?
The InChIKey is YQOJKPDRBNZKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F2NS/c1-3-6(4-9)5-10(2,7)8/h6H,3,5H2,1-2H3.
What are the key properties of 2-[[difluoro(methyl)-λ4-sulfanyl]methyl]butanenitrile?
2-[[difluoro(methyl)-λ4-sulfanyl]methyl]butanenitrile has a molecular weight of 167.22 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[difluoro(methyl)-λ4-sulfanyl]methyl]butanenitrile is sourced from PubChem (CID 131971168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).