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

C5H9F2NS — CID 130341683

IUPAC4-[difluoro(methyl)-λ4-sulfanyl]butanenitrile
SMILESCS(F)(F)CCCC#N
InChIInChI=1S/C5H9F2NS/c1-9(6,7)5-3-2-4-8/h2-3,5H2,1H3
InChIKeyBPJVCQHWYNJGJB-UHFFFAOYSA-N
MW153.20 g/mol
LogP2.49
Rot. Bonds3

About 4-[difluoro(methyl)-λ4-sulfanyl]butanenitrile

4-[difluoro(methyl)-λ4-sulfanyl]butanenitrile (PubChem CID 130341683) has the molecular formula C5H9F2NS and a molecular weight of 153.20 g/mol. Its IUPAC name is 4-[difluoro(methyl)-λ4-sulfanyl]butanenitrile.

Molecular Properties

Compound Name4-[difluoro(methyl)-λ4-sulfanyl]butanenitrile
PubChem CID130341683
Molecular FormulaC5H9F2NS
Molecular Weight153.20 g/mol
Exact Mass153.04
IUPAC Name4-[difluoro(methyl)-λ4-sulfanyl]butanenitrile
SMILESCS(F)(F)CCCC#N
InChIInChI=1S/C5H9F2NS/c1-9(6,7)5-3-2-4-8/h2-3,5H2,1H3
InChIKeyBPJVCQHWYNJGJB-UHFFFAOYSA-N
XLogP2.49
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[difluoro(methyl)-λ4-sulfanyl]butanenitrile?
The IUPAC name of 4-[difluoro(methyl)-λ4-sulfanyl]butanenitrile (CID 130341683) is 4-[difluoro(methyl)-λ4-sulfanyl]butanenitrile.
What is the SMILES notation for 4-[difluoro(methyl)-λ4-sulfanyl]butanenitrile?
The canonical SMILES for 4-[difluoro(methyl)-λ4-sulfanyl]butanenitrile is CS(F)(F)CCCC#N.
What is the InChIKey of 4-[difluoro(methyl)-λ4-sulfanyl]butanenitrile?
The InChIKey is BPJVCQHWYNJGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F2NS/c1-9(6,7)5-3-2-4-8/h2-3,5H2,1H3.
What are the key properties of 4-[difluoro(methyl)-λ4-sulfanyl]butanenitrile?
4-[difluoro(methyl)-λ4-sulfanyl]butanenitrile has a molecular weight of 153.20 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[difluoro(methyl)-λ4-sulfanyl]butanenitrile is sourced from PubChem (CID 130341683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).