(E)-1-(4-fluorophenyl)-3-(1H-pyrrol-2-ylsulfanyl)prop-2-en-1-one

C13H10FNOS — CID 134185450

IUPAC(E)-1-(4-fluorophenyl)-3-(1H-pyrrol-2-ylsulfanyl)prop-2-en-1-one
SMILESO=C(/C=C/Sc1ccc[nH]1)c1ccc(F)cc1
InChIInChI=1S/C13H10FNOS/c14-11-5-3-10(4-6-11)12(16)7-9-17-13-2-1-8-15-13/h1-9,15H/b9-7+
InChIKeyTVZLCPVAMRNWAK-VQHVLOKHSA-N
MW247.29 g/mol
LogP3.64
Rot. Bonds4

About (E)-1-(4-fluorophenyl)-3-(1H-pyrrol-2-ylsulfanyl)prop-2-en-1-one

(E)-1-(4-fluorophenyl)-3-(1H-pyrrol-2-ylsulfanyl)prop-2-en-1-one (PubChem CID 134185450) has the molecular formula C13H10FNOS and a molecular weight of 247.29 g/mol. Its IUPAC name is (E)-1-(4-fluorophenyl)-3-(1H-pyrrol-2-ylsulfanyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-fluorophenyl)-3-(1H-pyrrol-2-ylsulfanyl)prop-2-en-1-one
PubChem CID134185450
Molecular FormulaC13H10FNOS
Molecular Weight247.29 g/mol
Exact Mass247.05
IUPAC Name(E)-1-(4-fluorophenyl)-3-(1H-pyrrol-2-ylsulfanyl)prop-2-en-1-one
SMILESO=C(/C=C/Sc1ccc[nH]1)c1ccc(F)cc1
InChIInChI=1S/C13H10FNOS/c14-11-5-3-10(4-6-11)12(16)7-9-17-13-2-1-8-15-13/h1-9,15H/b9-7+
InChIKeyTVZLCPVAMRNWAK-VQHVLOKHSA-N
XLogP3.64
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-fluorophenyl)-3-(1H-pyrrol-2-ylsulfanyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-fluorophenyl)-3-(1H-pyrrol-2-ylsulfanyl)prop-2-en-1-one (CID 134185450) is (E)-1-(4-fluorophenyl)-3-(1H-pyrrol-2-ylsulfanyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-fluorophenyl)-3-(1H-pyrrol-2-ylsulfanyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-fluorophenyl)-3-(1H-pyrrol-2-ylsulfanyl)prop-2-en-1-one is O=C(/C=C/Sc1ccc[nH]1)c1ccc(F)cc1.
What is the InChIKey of (E)-1-(4-fluorophenyl)-3-(1H-pyrrol-2-ylsulfanyl)prop-2-en-1-one?
The InChIKey is TVZLCPVAMRNWAK-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H10FNOS/c14-11-5-3-10(4-6-11)12(16)7-9-17-13-2-1-8-15-13/h1-9,15H/b9-7+.
What are the key properties of (E)-1-(4-fluorophenyl)-3-(1H-pyrrol-2-ylsulfanyl)prop-2-en-1-one?
(E)-1-(4-fluorophenyl)-3-(1H-pyrrol-2-ylsulfanyl)prop-2-en-1-one has a molecular weight of 247.29 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-fluorophenyl)-3-(1H-pyrrol-2-ylsulfanyl)prop-2-en-1-one is sourced from PubChem (CID 134185450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).