[2-fluorobutyl(dimethyl)-λ4-sulfanyl]formonitrile

C7H14FNS — CID 134534985

IUPAC[2-fluorobutyl(dimethyl)-λ4-sulfanyl]formonitrile
SMILESCCC(F)CS(C)(C)C#N
InChIInChI=1S/C7H14FNS/c1-4-7(8)5-10(2,3)6-9/h7H,4-5H2,1-3H3
InChIKeyUGRUEPQJJRUWAJ-UHFFFAOYSA-N
MW163.26 g/mol
LogP2.28
Rot. Bonds3

About [2-fluorobutyl(dimethyl)-λ4-sulfanyl]formonitrile

[2-fluorobutyl(dimethyl)-λ4-sulfanyl]formonitrile (PubChem CID 134534985) has the molecular formula C7H14FNS and a molecular weight of 163.26 g/mol. Its IUPAC name is [2-fluorobutyl(dimethyl)-λ4-sulfanyl]formonitrile.

Molecular Properties

Compound Name[2-fluorobutyl(dimethyl)-λ4-sulfanyl]formonitrile
PubChem CID134534985
Molecular FormulaC7H14FNS
Molecular Weight163.26 g/mol
Exact Mass163.08
IUPAC Name[2-fluorobutyl(dimethyl)-λ4-sulfanyl]formonitrile
SMILESCCC(F)CS(C)(C)C#N
InChIInChI=1S/C7H14FNS/c1-4-7(8)5-10(2,3)6-9/h7H,4-5H2,1-3H3
InChIKeyUGRUEPQJJRUWAJ-UHFFFAOYSA-N
XLogP2.28
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-fluorobutyl(dimethyl)-λ4-sulfanyl]formonitrile?
The IUPAC name of [2-fluorobutyl(dimethyl)-λ4-sulfanyl]formonitrile (CID 134534985) is [2-fluorobutyl(dimethyl)-λ4-sulfanyl]formonitrile.
What is the SMILES notation for [2-fluorobutyl(dimethyl)-λ4-sulfanyl]formonitrile?
The canonical SMILES for [2-fluorobutyl(dimethyl)-λ4-sulfanyl]formonitrile is CCC(F)CS(C)(C)C#N.
What is the InChIKey of [2-fluorobutyl(dimethyl)-λ4-sulfanyl]formonitrile?
The InChIKey is UGRUEPQJJRUWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14FNS/c1-4-7(8)5-10(2,3)6-9/h7H,4-5H2,1-3H3.
What are the key properties of [2-fluorobutyl(dimethyl)-λ4-sulfanyl]formonitrile?
[2-fluorobutyl(dimethyl)-λ4-sulfanyl]formonitrile has a molecular weight of 163.26 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluorobutyl(dimethyl)-λ4-sulfanyl]formonitrile is sourced from PubChem (CID 134534985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).