(E)-3-(2-fluorophenyl)-2-methylsulfanylprop-2-enenitrile

C10H8FNS — CID 13371264

IUPAC(E)-3-(2-fluorophenyl)-2-methylsulfanylprop-2-enenitrile
SMILESCS/C(C#N)=C/c1ccccc1F
InChIInChI=1S/C10H8FNS/c1-13-9(7-12)6-8-4-2-3-5-10(8)11/h2-6H,1H3/b9-6+
InChIKeyXBVFGFKVUSSJSS-RMKNXTFCSA-N
MW193.25 g/mol
LogP3.05
Rot. Bonds2

About (E)-3-(2-fluorophenyl)-2-methylsulfanylprop-2-enenitrile

(E)-3-(2-fluorophenyl)-2-methylsulfanylprop-2-enenitrile (PubChem CID 13371264) has the molecular formula C10H8FNS and a molecular weight of 193.25 g/mol. Its IUPAC name is (E)-3-(2-fluorophenyl)-2-methylsulfanylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2-fluorophenyl)-2-methylsulfanylprop-2-enenitrile
PubChem CID13371264
Molecular FormulaC10H8FNS
Molecular Weight193.25 g/mol
Exact Mass193.04
IUPAC Name(E)-3-(2-fluorophenyl)-2-methylsulfanylprop-2-enenitrile
SMILESCS/C(C#N)=C/c1ccccc1F
InChIInChI=1S/C10H8FNS/c1-13-9(7-12)6-8-4-2-3-5-10(8)11/h2-6H,1H3/b9-6+
InChIKeyXBVFGFKVUSSJSS-RMKNXTFCSA-N
XLogP3.05
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-fluorophenyl)-2-methylsulfanylprop-2-enenitrile?
The IUPAC name of (E)-3-(2-fluorophenyl)-2-methylsulfanylprop-2-enenitrile (CID 13371264) is (E)-3-(2-fluorophenyl)-2-methylsulfanylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(2-fluorophenyl)-2-methylsulfanylprop-2-enenitrile?
The canonical SMILES for (E)-3-(2-fluorophenyl)-2-methylsulfanylprop-2-enenitrile is CS/C(C#N)=C/c1ccccc1F.
What is the InChIKey of (E)-3-(2-fluorophenyl)-2-methylsulfanylprop-2-enenitrile?
The InChIKey is XBVFGFKVUSSJSS-RMKNXTFCSA-N. The full InChI is InChI=1S/C10H8FNS/c1-13-9(7-12)6-8-4-2-3-5-10(8)11/h2-6H,1H3/b9-6+.
What are the key properties of (E)-3-(2-fluorophenyl)-2-methylsulfanylprop-2-enenitrile?
(E)-3-(2-fluorophenyl)-2-methylsulfanylprop-2-enenitrile has a molecular weight of 193.25 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-fluorophenyl)-2-methylsulfanylprop-2-enenitrile is sourced from PubChem (CID 13371264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).