(E)-N-(2-benzylsulfanylethyl)-3-(4-fluorophenyl)prop-2-enamide

C18H18FNOS — CID 2281772

IUPAC(E)-N-(2-benzylsulfanylethyl)-3-(4-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)NCCSCc1ccccc1
InChIInChI=1S/C18H18FNOS/c19-17-9-6-15(7-10-17)8-11-18(21)20-12-13-22-14-16-4-2-1-3-5-16/h1-11H,12-14H2,(H,20,21)/b11-8+
InChIKeyFXJVFLZGOLQDFQ-DHZHZOJOSA-N
MW315.41 g/mol
LogP3.89
Rot. Bonds7

About (E)-N-(2-benzylsulfanylethyl)-3-(4-fluorophenyl)prop-2-enamide

(E)-N-(2-benzylsulfanylethyl)-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 2281772) has the molecular formula C18H18FNOS and a molecular weight of 315.41 g/mol. Its IUPAC name is (E)-N-(2-benzylsulfanylethyl)-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-benzylsulfanylethyl)-3-(4-fluorophenyl)prop-2-enamide
PubChem CID2281772
Molecular FormulaC18H18FNOS
Molecular Weight315.41 g/mol
Exact Mass315.11
IUPAC Name(E)-N-(2-benzylsulfanylethyl)-3-(4-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)NCCSCc1ccccc1
InChIInChI=1S/C18H18FNOS/c19-17-9-6-15(7-10-17)8-11-18(21)20-12-13-22-14-16-4-2-1-3-5-16/h1-11H,12-14H2,(H,20,21)/b11-8+
InChIKeyFXJVFLZGOLQDFQ-DHZHZOJOSA-N
XLogP3.89
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-benzylsulfanylethyl)-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(2-benzylsulfanylethyl)-3-(4-fluorophenyl)prop-2-enamide (CID 2281772) is (E)-N-(2-benzylsulfanylethyl)-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-benzylsulfanylethyl)-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-benzylsulfanylethyl)-3-(4-fluorophenyl)prop-2-enamide is O=C(/C=C/c1ccc(F)cc1)NCCSCc1ccccc1.
What is the InChIKey of (E)-N-(2-benzylsulfanylethyl)-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is FXJVFLZGOLQDFQ-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H18FNOS/c19-17-9-6-15(7-10-17)8-11-18(21)20-12-13-22-14-16-4-2-1-3-5-16/h1-11H,12-14H2,(H,20,21)/b11-8+.
What are the key properties of (E)-N-(2-benzylsulfanylethyl)-3-(4-fluorophenyl)prop-2-enamide?
(E)-N-(2-benzylsulfanylethyl)-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 315.41 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-benzylsulfanylethyl)-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 2281772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).