2-[difluoro(methyl)-λ4-sulfanyl]-3-methylbutanedinitrile

C6H8F2N2S — CID 131971139

IUPAC2-[difluoro(methyl)-λ4-sulfanyl]-3-methylbutanedinitrile
SMILESCC(C#N)C(C#N)S(C)(F)F
InChIInChI=1S/C6H8F2N2S/c1-5(3-9)6(4-10)11(2,7)8/h5-6H,1-2H3
InChIKeyBCEPPARMBAXKAB-UHFFFAOYSA-N
MW178.21 g/mol
LogP2.24
Rot. Bonds2

About 2-[difluoro(methyl)-λ4-sulfanyl]-3-methylbutanedinitrile

2-[difluoro(methyl)-λ4-sulfanyl]-3-methylbutanedinitrile (PubChem CID 131971139) has the molecular formula C6H8F2N2S and a molecular weight of 178.21 g/mol. Its IUPAC name is 2-[difluoro(methyl)-λ4-sulfanyl]-3-methylbutanedinitrile.

Molecular Properties

Compound Name2-[difluoro(methyl)-λ4-sulfanyl]-3-methylbutanedinitrile
PubChem CID131971139
Molecular FormulaC6H8F2N2S
Molecular Weight178.21 g/mol
Exact Mass178.04
IUPAC Name2-[difluoro(methyl)-λ4-sulfanyl]-3-methylbutanedinitrile
SMILESCC(C#N)C(C#N)S(C)(F)F
InChIInChI=1S/C6H8F2N2S/c1-5(3-9)6(4-10)11(2,7)8/h5-6H,1-2H3
InChIKeyBCEPPARMBAXKAB-UHFFFAOYSA-N
XLogP2.24
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[difluoro(methyl)-λ4-sulfanyl]-3-methylbutanedinitrile?
The IUPAC name of 2-[difluoro(methyl)-λ4-sulfanyl]-3-methylbutanedinitrile (CID 131971139) is 2-[difluoro(methyl)-λ4-sulfanyl]-3-methylbutanedinitrile.
What is the SMILES notation for 2-[difluoro(methyl)-λ4-sulfanyl]-3-methylbutanedinitrile?
The canonical SMILES for 2-[difluoro(methyl)-λ4-sulfanyl]-3-methylbutanedinitrile is CC(C#N)C(C#N)S(C)(F)F.
What is the InChIKey of 2-[difluoro(methyl)-λ4-sulfanyl]-3-methylbutanedinitrile?
The InChIKey is BCEPPARMBAXKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F2N2S/c1-5(3-9)6(4-10)11(2,7)8/h5-6H,1-2H3.
What are the key properties of 2-[difluoro(methyl)-λ4-sulfanyl]-3-methylbutanedinitrile?
2-[difluoro(methyl)-λ4-sulfanyl]-3-methylbutanedinitrile has a molecular weight of 178.21 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro(methyl)-λ4-sulfanyl]-3-methylbutanedinitrile is sourced from PubChem (CID 131971139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).