2-[1-[difluoro(methyl)-λ4-sulfanyl]propyl]butanedinitrile

C8H12F2N2S — CID 131971229

IUPAC2-[1-[difluoro(methyl)-λ4-sulfanyl]propyl]butanedinitrile
SMILESCCC(C(C#N)CC#N)S(C)(F)F
InChIInChI=1S/C8H12F2N2S/c1-3-8(13(2,9)10)7(6-12)4-5-11/h7-8H,3-4H2,1-2H3
InChIKeyRSPHMLNJRWWQSG-UHFFFAOYSA-N
MW206.26 g/mol
LogP3.02
Rot. Bonds4

About 2-[1-[difluoro(methyl)-λ4-sulfanyl]propyl]butanedinitrile

2-[1-[difluoro(methyl)-λ4-sulfanyl]propyl]butanedinitrile (PubChem CID 131971229) has the molecular formula C8H12F2N2S and a molecular weight of 206.26 g/mol. Its IUPAC name is 2-[1-[difluoro(methyl)-λ4-sulfanyl]propyl]butanedinitrile.

Molecular Properties

Compound Name2-[1-[difluoro(methyl)-λ4-sulfanyl]propyl]butanedinitrile
PubChem CID131971229
Molecular FormulaC8H12F2N2S
Molecular Weight206.26 g/mol
Exact Mass206.07
IUPAC Name2-[1-[difluoro(methyl)-λ4-sulfanyl]propyl]butanedinitrile
SMILESCCC(C(C#N)CC#N)S(C)(F)F
InChIInChI=1S/C8H12F2N2S/c1-3-8(13(2,9)10)7(6-12)4-5-11/h7-8H,3-4H2,1-2H3
InChIKeyRSPHMLNJRWWQSG-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 2-[1-[difluoro(methyl)-λ4-sulfanyl]propyl]butanedinitrile?
The IUPAC name of 2-[1-[difluoro(methyl)-λ4-sulfanyl]propyl]butanedinitrile (CID 131971229) is 2-[1-[difluoro(methyl)-λ4-sulfanyl]propyl]butanedinitrile.
What is the SMILES notation for 2-[1-[difluoro(methyl)-λ4-sulfanyl]propyl]butanedinitrile?
The canonical SMILES for 2-[1-[difluoro(methyl)-λ4-sulfanyl]propyl]butanedinitrile is CCC(C(C#N)CC#N)S(C)(F)F.
What is the InChIKey of 2-[1-[difluoro(methyl)-λ4-sulfanyl]propyl]butanedinitrile?
The InChIKey is RSPHMLNJRWWQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N2S/c1-3-8(13(2,9)10)7(6-12)4-5-11/h7-8H,3-4H2,1-2H3.
What are the key properties of 2-[1-[difluoro(methyl)-λ4-sulfanyl]propyl]butanedinitrile?
2-[1-[difluoro(methyl)-λ4-sulfanyl]propyl]butanedinitrile 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 2-[1-[difluoro(methyl)-λ4-sulfanyl]propyl]butanedinitrile is sourced from PubChem (CID 131971229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).