2-(2-fluoro-2-methylpropyl)sulfanylacetonitrile

C6H10FNS — CID 84649172

IUPAC2-(2-fluoro-2-methylpropyl)sulfanylacetonitrile
SMILESCC(C)(F)CSCC#N
InChIInChI=1S/C6H10FNS/c1-6(2,7)5-9-4-3-8/h4-5H2,1-2H3
InChIKeyPGUSKBVIFAUTLN-UHFFFAOYSA-N
MW147.22 g/mol
LogP1.99
Rot. Bonds3

About 2-(2-fluoro-2-methylpropyl)sulfanylacetonitrile

2-(2-fluoro-2-methylpropyl)sulfanylacetonitrile (PubChem CID 84649172) has the molecular formula C6H10FNS and a molecular weight of 147.22 g/mol. Its IUPAC name is 2-(2-fluoro-2-methylpropyl)sulfanylacetonitrile.

Molecular Properties

Compound Name2-(2-fluoro-2-methylpropyl)sulfanylacetonitrile
PubChem CID84649172
Molecular FormulaC6H10FNS
Molecular Weight147.22 g/mol
Exact Mass147.05
IUPAC Name2-(2-fluoro-2-methylpropyl)sulfanylacetonitrile
SMILESCC(C)(F)CSCC#N
InChIInChI=1S/C6H10FNS/c1-6(2,7)5-9-4-3-8/h4-5H2,1-2H3
InChIKeyPGUSKBVIFAUTLN-UHFFFAOYSA-N
XLogP1.99
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.22
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-(2-fluoro-2-methylpropyl)sulfanylacetonitrile?
The IUPAC name of 2-(2-fluoro-2-methylpropyl)sulfanylacetonitrile (CID 84649172) is 2-(2-fluoro-2-methylpropyl)sulfanylacetonitrile.
What is the SMILES notation for 2-(2-fluoro-2-methylpropyl)sulfanylacetonitrile?
The canonical SMILES for 2-(2-fluoro-2-methylpropyl)sulfanylacetonitrile is CC(C)(F)CSCC#N.
What is the InChIKey of 2-(2-fluoro-2-methylpropyl)sulfanylacetonitrile?
The InChIKey is PGUSKBVIFAUTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10FNS/c1-6(2,7)5-9-4-3-8/h4-5H2,1-2H3.
What are the key properties of 2-(2-fluoro-2-methylpropyl)sulfanylacetonitrile?
2-(2-fluoro-2-methylpropyl)sulfanylacetonitrile has a molecular weight of 147.22 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-2-methylpropyl)sulfanylacetonitrile is sourced from PubChem (CID 84649172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).