2-[difluoro(methyl)-λ4-sulfanyl]-2,3-dimethylbutanenitrile

C7H13F2NS — CID 131971231

IUPAC2-[difluoro(methyl)-λ4-sulfanyl]-2,3-dimethylbutanenitrile
SMILESCC(C)C(C)(C#N)S(C)(F)F
InChIInChI=1S/C7H13F2NS/c1-6(2)7(3,5-10)11(4,8)9/h6H,1-4H3
InChIKeyIEPDCZIXCIMTAO-UHFFFAOYSA-N
MW181.25 g/mol
LogP3.13
Rot. Bonds2

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

2-[difluoro(methyl)-λ4-sulfanyl]-2,3-dimethylbutanenitrile (PubChem CID 131971231) has the molecular formula C7H13F2NS and a molecular weight of 181.25 g/mol. Its IUPAC name is 2-[difluoro(methyl)-λ4-sulfanyl]-2,3-dimethylbutanenitrile.

Molecular Properties

Compound Name2-[difluoro(methyl)-λ4-sulfanyl]-2,3-dimethylbutanenitrile
PubChem CID131971231
Molecular FormulaC7H13F2NS
Molecular Weight181.25 g/mol
Exact Mass181.07
IUPAC Name2-[difluoro(methyl)-λ4-sulfanyl]-2,3-dimethylbutanenitrile
SMILESCC(C)C(C)(C#N)S(C)(F)F
InChIInChI=1S/C7H13F2NS/c1-6(2)7(3,5-10)11(4,8)9/h6H,1-4H3
InChIKeyIEPDCZIXCIMTAO-UHFFFAOYSA-N
XLogP3.13
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.25
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,3-dimethyl-2-methylsulfonylbutanenitrile
CID 89095113
2-(dimethylamino)-2,3-dimethylbutanenitrile
CID 43802640
2-(1-cyanoethyl-fluoro-methyl-λ4-sulfanyl)propanenitrile
CID 131971232
2,3-dimethyl-2-silylbutanenitrile
CID 175377699
(2R)-2-hydroxy-2,3-dimethylbutanenitrile
CID 12650901
(2R)-2-amino-2,3-dimethylbutanenitrile
CID 735791
2-[fluoro(dimethyl)silyl]-2,3-dimethylbutanenitrile
CID 140812651
(2R)-2-amino-2,3-dimethylbutanenitrile;hydrochloride
CID 18436311
2-fluoro-2-methylpropanenitrile
CID 10129896
2-[difluoro(methyl)-λ4-sulfanyl]-3-methylbutanedinitrile
CID 131971139
2-amino-3-methyl-2-propan-2-ylbutanenitrile
CID 71439279
2-butyl-2-[difluoro(methyl)-λ4-sulfanyl]propanedinitrile
CID 146319899

Frequently Asked Questions

What is the IUPAC name of 2-[difluoro(methyl)-λ4-sulfanyl]-2,3-dimethylbutanenitrile?
The IUPAC name of 2-[difluoro(methyl)-λ4-sulfanyl]-2,3-dimethylbutanenitrile (CID 131971231) is 2-[difluoro(methyl)-λ4-sulfanyl]-2,3-dimethylbutanenitrile.
What is the SMILES notation for 2-[difluoro(methyl)-λ4-sulfanyl]-2,3-dimethylbutanenitrile?
The canonical SMILES for 2-[difluoro(methyl)-λ4-sulfanyl]-2,3-dimethylbutanenitrile is CC(C)C(C)(C#N)S(C)(F)F.
What is the InChIKey of 2-[difluoro(methyl)-λ4-sulfanyl]-2,3-dimethylbutanenitrile?
The InChIKey is IEPDCZIXCIMTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NS/c1-6(2)7(3,5-10)11(4,8)9/h6H,1-4H3.
What are the key properties of 2-[difluoro(methyl)-λ4-sulfanyl]-2,3-dimethylbutanenitrile?
2-[difluoro(methyl)-λ4-sulfanyl]-2,3-dimethylbutanenitrile has a molecular weight of 181.25 g/mol, XLogP of 3.13, 2 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]-2,3-dimethylbutanenitrile is sourced from PubChem (CID 131971231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).