4-[fluoro(dimethyl)-λ4-sulfanyl]butanenitrile

C6H12FNS — CID 129214775

IUPAC4-[fluoro(dimethyl)-λ4-sulfanyl]butanenitrile
SMILESCS(C)(F)CCCC#N
InChIInChI=1S/C6H12FNS/c1-9(2,7)6-4-3-5-8/h3-4,6H2,1-2H3
InChIKeyWVNLIBIAXBDLTD-UHFFFAOYSA-N
MW149.23 g/mol
LogP2.24
Rot. Bonds3

About 4-[fluoro(dimethyl)-λ4-sulfanyl]butanenitrile

4-[fluoro(dimethyl)-λ4-sulfanyl]butanenitrile (PubChem CID 129214775) has the molecular formula C6H12FNS and a molecular weight of 149.23 g/mol. Its IUPAC name is 4-[fluoro(dimethyl)-λ4-sulfanyl]butanenitrile.

Molecular Properties

Compound Name4-[fluoro(dimethyl)-λ4-sulfanyl]butanenitrile
PubChem CID129214775
Molecular FormulaC6H12FNS
Molecular Weight149.23 g/mol
Exact Mass149.07
IUPAC Name4-[fluoro(dimethyl)-λ4-sulfanyl]butanenitrile
SMILESCS(C)(F)CCCC#N
InChIInChI=1S/C6H12FNS/c1-9(2,7)6-4-3-5-8/h3-4,6H2,1-2H3
InChIKeyWVNLIBIAXBDLTD-UHFFFAOYSA-N
XLogP2.24
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.23
LogP ≤ 52.24
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-[fluoro(dimethyl)-λ4-sulfanyl]butanenitrile?
The IUPAC name of 4-[fluoro(dimethyl)-λ4-sulfanyl]butanenitrile (CID 129214775) is 4-[fluoro(dimethyl)-λ4-sulfanyl]butanenitrile.
What is the SMILES notation for 4-[fluoro(dimethyl)-λ4-sulfanyl]butanenitrile?
The canonical SMILES for 4-[fluoro(dimethyl)-λ4-sulfanyl]butanenitrile is CS(C)(F)CCCC#N.
What is the InChIKey of 4-[fluoro(dimethyl)-λ4-sulfanyl]butanenitrile?
The InChIKey is WVNLIBIAXBDLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12FNS/c1-9(2,7)6-4-3-5-8/h3-4,6H2,1-2H3.
What are the key properties of 4-[fluoro(dimethyl)-λ4-sulfanyl]butanenitrile?
4-[fluoro(dimethyl)-λ4-sulfanyl]butanenitrile has a molecular weight of 149.23 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[fluoro(dimethyl)-λ4-sulfanyl]butanenitrile is sourced from PubChem (CID 129214775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).