(E)-2-(3-fluorophenyl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enenitrile

C19H12FNOS — CID 1247984

IUPAC(E)-2-(3-fluorophenyl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(Sc2ccccc2)o1)c1cccc(F)c1
InChIInChI=1S/C19H12FNOS/c20-16-6-4-5-14(11-16)15(13-21)12-17-9-10-19(22-17)23-18-7-2-1-3-8-18/h1-12H/b15-12-
InChIKeyCFYZVEOTZOVHSM-QINSGFPZSA-N
MW321.38 g/mol
LogP5.63
Rot. Bonds4

About (E)-2-(3-fluorophenyl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enenitrile

(E)-2-(3-fluorophenyl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enenitrile (PubChem CID 1247984) has the molecular formula C19H12FNOS and a molecular weight of 321.38 g/mol. Its IUPAC name is (E)-2-(3-fluorophenyl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(3-fluorophenyl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enenitrile
PubChem CID1247984
Molecular FormulaC19H12FNOS
Molecular Weight321.38 g/mol
Exact Mass321.06
IUPAC Name(E)-2-(3-fluorophenyl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(Sc2ccccc2)o1)c1cccc(F)c1
InChIInChI=1S/C19H12FNOS/c20-16-6-4-5-14(11-16)15(13-21)12-17-9-10-19(22-17)23-18-7-2-1-3-8-18/h1-12H/b15-12-
InChIKeyCFYZVEOTZOVHSM-QINSGFPZSA-N
XLogP5.63
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.38
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-2-(3-fluorophenyl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-(3-fluorophenyl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enenitrile (CID 1247984) is (E)-2-(3-fluorophenyl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(3-fluorophenyl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(3-fluorophenyl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enenitrile is N#C/C(=C/c1ccc(Sc2ccccc2)o1)c1cccc(F)c1.
What is the InChIKey of (E)-2-(3-fluorophenyl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enenitrile?
The InChIKey is CFYZVEOTZOVHSM-QINSGFPZSA-N. The full InChI is InChI=1S/C19H12FNOS/c20-16-6-4-5-14(11-16)15(13-21)12-17-9-10-19(22-17)23-18-7-2-1-3-8-18/h1-12H/b15-12-.
What are the key properties of (E)-2-(3-fluorophenyl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enenitrile?
(E)-2-(3-fluorophenyl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enenitrile has a molecular weight of 321.38 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3-fluorophenyl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enenitrile is sourced from PubChem (CID 1247984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).