2-butyl-2-[difluoro(methyl)-λ4-sulfanyl]propanedinitrile

C8H12F2N2S — CID 146319899

IUPAC2-butyl-2-[difluoro(methyl)-λ4-sulfanyl]propanedinitrile
SMILESCCCCC(C#N)(C#N)S(C)(F)F
InChIInChI=1S/C8H12F2N2S/c1-3-4-5-8(6-11,7-12)13(2,9)10/h3-5H2,1-2H3
InChIKeySCYLHLFQTDGXDU-UHFFFAOYSA-N
MW206.26 g/mol
LogP3.17
Rot. Bonds4

About 2-butyl-2-[difluoro(methyl)-λ4-sulfanyl]propanedinitrile

2-butyl-2-[difluoro(methyl)-λ4-sulfanyl]propanedinitrile (PubChem CID 146319899) has the molecular formula C8H12F2N2S and a molecular weight of 206.26 g/mol. Its IUPAC name is 2-butyl-2-[difluoro(methyl)-λ4-sulfanyl]propanedinitrile.

Molecular Properties

Compound Name2-butyl-2-[difluoro(methyl)-λ4-sulfanyl]propanedinitrile
PubChem CID146319899
Molecular FormulaC8H12F2N2S
Molecular Weight206.26 g/mol
Exact Mass206.07
IUPAC Name2-butyl-2-[difluoro(methyl)-λ4-sulfanyl]propanedinitrile
SMILESCCCCC(C#N)(C#N)S(C)(F)F
InChIInChI=1S/C8H12F2N2S/c1-3-4-5-8(6-11,7-12)13(2,9)10/h3-5H2,1-2H3
InChIKeySCYLHLFQTDGXDU-UHFFFAOYSA-N
XLogP3.17
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethyl-2-methylhexanenitrile
CID 57197936
2-butyl-2-[difluoro(methyl)silyl]propanedinitrile
CID 140812693
2-hydroxy-2-methylhexanenitrile
CID 10942429
2-bromo-2-ethylhexanenitrile
CID 83085484
dodecane-5,5,6,6-tetracarbonitrile
CID 88846112
2-cyano-N-(cyanomethyl)hexane-2-sulfonamide
CID 152701936
2-methyl-2-(pentylamino)propanenitrile
CID 28702643
ethane;2-fluoro-2-methylhexane
CID 142890341
3-(1,1-difluoropentoxy)-2,2,3,3-tetrafluoropropanenitrile
CID 161088452
2-ethyl-2-methoxyhexanenitrile
CID 15495966
5,5-difluorononane
CID 21410163
2-amino-2-cyanohexanamide
CID 174604442

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-[difluoro(methyl)-λ4-sulfanyl]propanedinitrile?
The IUPAC name of 2-butyl-2-[difluoro(methyl)-λ4-sulfanyl]propanedinitrile (CID 146319899) is 2-butyl-2-[difluoro(methyl)-λ4-sulfanyl]propanedinitrile.
What is the SMILES notation for 2-butyl-2-[difluoro(methyl)-λ4-sulfanyl]propanedinitrile?
The canonical SMILES for 2-butyl-2-[difluoro(methyl)-λ4-sulfanyl]propanedinitrile is CCCCC(C#N)(C#N)S(C)(F)F.
What is the InChIKey of 2-butyl-2-[difluoro(methyl)-λ4-sulfanyl]propanedinitrile?
The InChIKey is SCYLHLFQTDGXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N2S/c1-3-4-5-8(6-11,7-12)13(2,9)10/h3-5H2,1-2H3.
What are the key properties of 2-butyl-2-[difluoro(methyl)-λ4-sulfanyl]propanedinitrile?
2-butyl-2-[difluoro(methyl)-λ4-sulfanyl]propanedinitrile has a molecular weight of 206.26 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-[difluoro(methyl)-λ4-sulfanyl]propanedinitrile is sourced from PubChem (CID 146319899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).