4-[difluoro(methyl)-λ4-sulfanyl]-2-methylhexanedinitrile

C8H12F2N2S — CID 131971245

IUPAC4-[difluoro(methyl)-λ4-sulfanyl]-2-methylhexanedinitrile
SMILESCC(C#N)CC(CC#N)S(C)(F)F
InChIInChI=1S/C8H12F2N2S/c1-7(6-12)5-8(3-4-11)13(2,9)10/h7-8H,3,5H2,1-2H3
InChIKeyHBZFXVWJTBCNCP-UHFFFAOYSA-N
MW206.26 g/mol
LogP3.02
Rot. Bonds4

About 4-[difluoro(methyl)-λ4-sulfanyl]-2-methylhexanedinitrile

4-[difluoro(methyl)-λ4-sulfanyl]-2-methylhexanedinitrile (PubChem CID 131971245) has the molecular formula C8H12F2N2S and a molecular weight of 206.26 g/mol. Its IUPAC name is 4-[difluoro(methyl)-λ4-sulfanyl]-2-methylhexanedinitrile.

Molecular Properties

Compound Name4-[difluoro(methyl)-λ4-sulfanyl]-2-methylhexanedinitrile
PubChem CID131971245
Molecular FormulaC8H12F2N2S
Molecular Weight206.26 g/mol
Exact Mass206.07
IUPAC Name4-[difluoro(methyl)-λ4-sulfanyl]-2-methylhexanedinitrile
SMILESCC(C#N)CC(CC#N)S(C)(F)F
InChIInChI=1S/C8H12F2N2S/c1-7(6-12)5-8(3-4-11)13(2,9)10/h7-8H,3,5H2,1-2H3
InChIKeyHBZFXVWJTBCNCP-UHFFFAOYSA-N
XLogP3.02
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 ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[difluoro(methyl)-λ4-sulfanyl]-2-methylhexanedinitrile?
The IUPAC name of 4-[difluoro(methyl)-λ4-sulfanyl]-2-methylhexanedinitrile (CID 131971245) is 4-[difluoro(methyl)-λ4-sulfanyl]-2-methylhexanedinitrile.
What is the SMILES notation for 4-[difluoro(methyl)-λ4-sulfanyl]-2-methylhexanedinitrile?
The canonical SMILES for 4-[difluoro(methyl)-λ4-sulfanyl]-2-methylhexanedinitrile is CC(C#N)CC(CC#N)S(C)(F)F.
What is the InChIKey of 4-[difluoro(methyl)-λ4-sulfanyl]-2-methylhexanedinitrile?
The InChIKey is HBZFXVWJTBCNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N2S/c1-7(6-12)5-8(3-4-11)13(2,9)10/h7-8H,3,5H2,1-2H3.
What are the key properties of 4-[difluoro(methyl)-λ4-sulfanyl]-2-methylhexanedinitrile?
4-[difluoro(methyl)-λ4-sulfanyl]-2-methylhexanedinitrile has a molecular weight of 206.26 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[difluoro(methyl)-λ4-sulfanyl]-2-methylhexanedinitrile is sourced from PubChem (CID 131971245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).