2-[difluoro(methyl)-λ4-sulfanyl]butanenitrile

C5H9F2NS — CID 131971172

IUPAC2-[difluoro(methyl)-λ4-sulfanyl]butanenitrile
SMILESCCC(C#N)S(C)(F)F
InChIInChI=1S/C5H9F2NS/c1-3-5(4-8)9(2,6)7/h5H,3H2,1-2H3
InChIKeyUHUGGZDFMSNOLA-UHFFFAOYSA-N
MW153.20 g/mol
LogP2.49
Rot. Bonds2

About 2-[difluoro(methyl)-λ4-sulfanyl]butanenitrile

2-[difluoro(methyl)-λ4-sulfanyl]butanenitrile (PubChem CID 131971172) has the molecular formula C5H9F2NS and a molecular weight of 153.20 g/mol. Its IUPAC name is 2-[difluoro(methyl)-λ4-sulfanyl]butanenitrile.

Molecular Properties

Compound Name2-[difluoro(methyl)-λ4-sulfanyl]butanenitrile
PubChem CID131971172
Molecular FormulaC5H9F2NS
Molecular Weight153.20 g/mol
Exact Mass153.04
IUPAC Name2-[difluoro(methyl)-λ4-sulfanyl]butanenitrile
SMILESCCC(C#N)S(C)(F)F
InChIInChI=1S/C5H9F2NS/c1-3-5(4-8)9(2,6)7/h5H,3H2,1-2H3
InChIKeyUHUGGZDFMSNOLA-UHFFFAOYSA-N
XLogP2.49
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.20
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[difluoro(methyl)-λ4-sulfanyl]butanenitrile?
The IUPAC name of 2-[difluoro(methyl)-λ4-sulfanyl]butanenitrile (CID 131971172) is 2-[difluoro(methyl)-λ4-sulfanyl]butanenitrile.
What is the SMILES notation for 2-[difluoro(methyl)-λ4-sulfanyl]butanenitrile?
The canonical SMILES for 2-[difluoro(methyl)-λ4-sulfanyl]butanenitrile is CCC(C#N)S(C)(F)F.
What is the InChIKey of 2-[difluoro(methyl)-λ4-sulfanyl]butanenitrile?
The InChIKey is UHUGGZDFMSNOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F2NS/c1-3-5(4-8)9(2,6)7/h5H,3H2,1-2H3.
What are the key properties of 2-[difluoro(methyl)-λ4-sulfanyl]butanenitrile?
2-[difluoro(methyl)-λ4-sulfanyl]butanenitrile has a molecular weight of 153.20 g/mol, XLogP of 2.49, 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]butanenitrile is sourced from PubChem (CID 131971172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).