(E)-3-(4-fluorophenyl)sulfanyl-3-naphthalen-1-ylprop-2-enal

C19H13FOS — CID 162413862

IUPAC(E)-3-(4-fluorophenyl)sulfanyl-3-naphthalen-1-ylprop-2-enal
SMILESO=C/C=C(/Sc1ccc(F)cc1)c1cccc2ccccc12
InChIInChI=1S/C19H13FOS/c20-15-8-10-16(11-9-15)22-19(12-13-21)18-7-3-5-14-4-1-2-6-17(14)18/h1-13H/b19-12+
InChIKeyJJXCPYUXRZJFJV-XDHOZWIPSA-N
MW308.38 g/mol
LogP5.31
Rot. Bonds4

About (E)-3-(4-fluorophenyl)sulfanyl-3-naphthalen-1-ylprop-2-enal

(E)-3-(4-fluorophenyl)sulfanyl-3-naphthalen-1-ylprop-2-enal (PubChem CID 162413862) has the molecular formula C19H13FOS and a molecular weight of 308.38 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)sulfanyl-3-naphthalen-1-ylprop-2-enal.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)sulfanyl-3-naphthalen-1-ylprop-2-enal
PubChem CID162413862
Molecular FormulaC19H13FOS
Molecular Weight308.38 g/mol
Exact Mass308.07
IUPAC Name(E)-3-(4-fluorophenyl)sulfanyl-3-naphthalen-1-ylprop-2-enal
SMILESO=C/C=C(/Sc1ccc(F)cc1)c1cccc2ccccc12
InChIInChI=1S/C19H13FOS/c20-15-8-10-16(11-9-15)22-19(12-13-21)18-7-3-5-14-4-1-2-6-17(14)18/h1-13H/b19-12+
InChIKeyJJXCPYUXRZJFJV-XDHOZWIPSA-N
XLogP5.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.38
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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)-3-(4-fluorophenyl)sulfanyl-3-naphthalen-1-ylprop-2-enal?
The IUPAC name of (E)-3-(4-fluorophenyl)sulfanyl-3-naphthalen-1-ylprop-2-enal (CID 162413862) is (E)-3-(4-fluorophenyl)sulfanyl-3-naphthalen-1-ylprop-2-enal.
What is the SMILES notation for (E)-3-(4-fluorophenyl)sulfanyl-3-naphthalen-1-ylprop-2-enal?
The canonical SMILES for (E)-3-(4-fluorophenyl)sulfanyl-3-naphthalen-1-ylprop-2-enal is O=C/C=C(/Sc1ccc(F)cc1)c1cccc2ccccc12.
What is the InChIKey of (E)-3-(4-fluorophenyl)sulfanyl-3-naphthalen-1-ylprop-2-enal?
The InChIKey is JJXCPYUXRZJFJV-XDHOZWIPSA-N. The full InChI is InChI=1S/C19H13FOS/c20-15-8-10-16(11-9-15)22-19(12-13-21)18-7-3-5-14-4-1-2-6-17(14)18/h1-13H/b19-12+.
What are the key properties of (E)-3-(4-fluorophenyl)sulfanyl-3-naphthalen-1-ylprop-2-enal?
(E)-3-(4-fluorophenyl)sulfanyl-3-naphthalen-1-ylprop-2-enal has a molecular weight of 308.38 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)sulfanyl-3-naphthalen-1-ylprop-2-enal is sourced from PubChem (CID 162413862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).