2-(3-fluoro-3-methylbutyl)sulfanylacetonitrile

C7H12FNS — CID 84651279

IUPAC2-(3-fluoro-3-methylbutyl)sulfanylacetonitrile
SMILESCC(C)(F)CCSCC#N
InChIInChI=1S/C7H12FNS/c1-7(2,8)3-5-10-6-4-9/h3,5-6H2,1-2H3
InChIKeyAGEJQEIFNPYJRG-UHFFFAOYSA-N
MW161.24 g/mol
LogP2.38
Rot. Bonds4

About 2-(3-fluoro-3-methylbutyl)sulfanylacetonitrile

2-(3-fluoro-3-methylbutyl)sulfanylacetonitrile (PubChem CID 84651279) has the molecular formula C7H12FNS and a molecular weight of 161.24 g/mol. Its IUPAC name is 2-(3-fluoro-3-methylbutyl)sulfanylacetonitrile.

Molecular Properties

Compound Name2-(3-fluoro-3-methylbutyl)sulfanylacetonitrile
PubChem CID84651279
Molecular FormulaC7H12FNS
Molecular Weight161.24 g/mol
Exact Mass161.07
IUPAC Name2-(3-fluoro-3-methylbutyl)sulfanylacetonitrile
SMILESCC(C)(F)CCSCC#N
InChIInChI=1S/C7H12FNS/c1-7(2,8)3-5-10-6-4-9/h3,5-6H2,1-2H3
InChIKeyAGEJQEIFNPYJRG-UHFFFAOYSA-N
XLogP2.38
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.24
LogP ≤ 52.38
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-(3-fluoro-3-methylbutyl)sulfanylacetonitrile?
The IUPAC name of 2-(3-fluoro-3-methylbutyl)sulfanylacetonitrile (CID 84651279) is 2-(3-fluoro-3-methylbutyl)sulfanylacetonitrile.
What is the SMILES notation for 2-(3-fluoro-3-methylbutyl)sulfanylacetonitrile?
The canonical SMILES for 2-(3-fluoro-3-methylbutyl)sulfanylacetonitrile is CC(C)(F)CCSCC#N.
What is the InChIKey of 2-(3-fluoro-3-methylbutyl)sulfanylacetonitrile?
The InChIKey is AGEJQEIFNPYJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12FNS/c1-7(2,8)3-5-10-6-4-9/h3,5-6H2,1-2H3.
What are the key properties of 2-(3-fluoro-3-methylbutyl)sulfanylacetonitrile?
2-(3-fluoro-3-methylbutyl)sulfanylacetonitrile has a molecular weight of 161.24 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-3-methylbutyl)sulfanylacetonitrile is sourced from PubChem (CID 84651279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).