3-[difluoro(methyl)-λ4-sulfanyl]-3-methylbutanenitrile

C6H11F2NS — CID 131971217

IUPAC3-[difluoro(methyl)-λ4-sulfanyl]-3-methylbutanenitrile
SMILESCC(C)(CC#N)S(C)(F)F
InChIInChI=1S/C6H11F2NS/c1-6(2,4-5-9)10(3,7)8/h4H2,1-3H3
InChIKeyJYVJVQAXFPAYKH-UHFFFAOYSA-N
MW167.22 g/mol
LogP2.88
Rot. Bonds2

About 3-[difluoro(methyl)-λ4-sulfanyl]-3-methylbutanenitrile

3-[difluoro(methyl)-λ4-sulfanyl]-3-methylbutanenitrile (PubChem CID 131971217) has the molecular formula C6H11F2NS and a molecular weight of 167.22 g/mol. Its IUPAC name is 3-[difluoro(methyl)-λ4-sulfanyl]-3-methylbutanenitrile.

Molecular Properties

Compound Name3-[difluoro(methyl)-λ4-sulfanyl]-3-methylbutanenitrile
PubChem CID131971217
Molecular FormulaC6H11F2NS
Molecular Weight167.22 g/mol
Exact Mass167.06
IUPAC Name3-[difluoro(methyl)-λ4-sulfanyl]-3-methylbutanenitrile
SMILESCC(C)(CC#N)S(C)(F)F
InChIInChI=1S/C6H11F2NS/c1-6(2,4-5-9)10(3,7)8/h4H2,1-3H3
InChIKeyJYVJVQAXFPAYKH-UHFFFAOYSA-N
XLogP2.88
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.22
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[difluoro(methyl)-λ4-sulfanyl]-3-methylbutanenitrile?
The IUPAC name of 3-[difluoro(methyl)-λ4-sulfanyl]-3-methylbutanenitrile (CID 131971217) is 3-[difluoro(methyl)-λ4-sulfanyl]-3-methylbutanenitrile.
What is the SMILES notation for 3-[difluoro(methyl)-λ4-sulfanyl]-3-methylbutanenitrile?
The canonical SMILES for 3-[difluoro(methyl)-λ4-sulfanyl]-3-methylbutanenitrile is CC(C)(CC#N)S(C)(F)F.
What is the InChIKey of 3-[difluoro(methyl)-λ4-sulfanyl]-3-methylbutanenitrile?
The InChIKey is JYVJVQAXFPAYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F2NS/c1-6(2,4-5-9)10(3,7)8/h4H2,1-3H3.
What are the key properties of 3-[difluoro(methyl)-λ4-sulfanyl]-3-methylbutanenitrile?
3-[difluoro(methyl)-λ4-sulfanyl]-3-methylbutanenitrile has a molecular weight of 167.22 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro(methyl)-λ4-sulfanyl]-3-methylbutanenitrile is sourced from PubChem (CID 131971217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).