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

C6H11F2NS — CID 131971303

IUPAC4-[ethyl(difluoro)-λ4-sulfanyl]butanenitrile
SMILESCCS(F)(F)CCCC#N
InChIInChI=1S/C6H11F2NS/c1-2-10(7,8)6-4-3-5-9/h2-4,6H2,1H3
InChIKeyNQDQXSZQZHSMHE-UHFFFAOYSA-N
MW167.22 g/mol
LogP2.88
Rot. Bonds4

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

4-[ethyl(difluoro)-λ4-sulfanyl]butanenitrile (PubChem CID 131971303) has the molecular formula C6H11F2NS and a molecular weight of 167.22 g/mol. Its IUPAC name is 4-[ethyl(difluoro)-λ4-sulfanyl]butanenitrile.

Molecular Properties

Compound Name4-[ethyl(difluoro)-λ4-sulfanyl]butanenitrile
PubChem CID131971303
Molecular FormulaC6H11F2NS
Molecular Weight167.22 g/mol
Exact Mass167.06
IUPAC Name4-[ethyl(difluoro)-λ4-sulfanyl]butanenitrile
SMILESCCS(F)(F)CCCC#N
InChIInChI=1S/C6H11F2NS/c1-2-10(7,8)6-4-3-5-9/h2-4,6H2,1H3
InChIKeyNQDQXSZQZHSMHE-UHFFFAOYSA-N
XLogP2.88
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.22
LogP ≤ 52.88
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-[ethyl(difluoro)-λ4-sulfanyl]butanenitrile?
The IUPAC name of 4-[ethyl(difluoro)-λ4-sulfanyl]butanenitrile (CID 131971303) is 4-[ethyl(difluoro)-λ4-sulfanyl]butanenitrile.
What is the SMILES notation for 4-[ethyl(difluoro)-λ4-sulfanyl]butanenitrile?
The canonical SMILES for 4-[ethyl(difluoro)-λ4-sulfanyl]butanenitrile is CCS(F)(F)CCCC#N.
What is the InChIKey of 4-[ethyl(difluoro)-λ4-sulfanyl]butanenitrile?
The InChIKey is NQDQXSZQZHSMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F2NS/c1-2-10(7,8)6-4-3-5-9/h2-4,6H2,1H3.
What are the key properties of 4-[ethyl(difluoro)-λ4-sulfanyl]butanenitrile?
4-[ethyl(difluoro)-λ4-sulfanyl]butanenitrile has a molecular weight of 167.22 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(difluoro)-λ4-sulfanyl]butanenitrile is sourced from PubChem (CID 131971303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).