ethyl-[(E)-3-phenyl-3-phenylsulfanylprop-2-enylidene]oxidanium

C17H16OS — CID 101452637

IUPACethyl-[(E)-3-phenyl-3-phenylsulfanylprop-2-enylidene]oxidanium
SMILESCC/[O+]=[C-]/C=C(/Sc1ccccc1)c1ccccc1
InChIInChI=1S/C17H16OS/c1-2-18-14-13-17(15-9-5-3-6-10-15)19-16-11-7-4-8-12-16/h3-13H,2H2,1H3/b17-13+
InChIKeyPXWTYDKVFDYGTR-GHRIWEEISA-N
MW268.38 g/mol
LogP4.49
Rot. Bonds5

About ethyl-[(E)-3-phenyl-3-phenylsulfanylprop-2-enylidene]oxidanium

ethyl-[(E)-3-phenyl-3-phenylsulfanylprop-2-enylidene]oxidanium (PubChem CID 101452637) has the molecular formula C17H16OS and a molecular weight of 268.38 g/mol. Its IUPAC name is ethyl-[(E)-3-phenyl-3-phenylsulfanylprop-2-enylidene]oxidanium.

Molecular Properties

Compound Nameethyl-[(E)-3-phenyl-3-phenylsulfanylprop-2-enylidene]oxidanium
PubChem CID101452637
Molecular FormulaC17H16OS
Molecular Weight268.38 g/mol
Exact Mass268.09
IUPAC Nameethyl-[(E)-3-phenyl-3-phenylsulfanylprop-2-enylidene]oxidanium
SMILESCC/[O+]=[C-]/C=C(/Sc1ccccc1)c1ccccc1
InChIInChI=1S/C17H16OS/c1-2-18-14-13-17(15-9-5-3-6-10-15)19-16-11-7-4-8-12-16/h3-13H,2H2,1H3/b17-13+
InChIKeyPXWTYDKVFDYGTR-GHRIWEEISA-N
XLogP4.49
TPSA11.30 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl-[(E)-3-phenyl-3-phenylsulfanylprop-2-enylidene]oxidanium?
The IUPAC name of ethyl-[(E)-3-phenyl-3-phenylsulfanylprop-2-enylidene]oxidanium (CID 101452637) is ethyl-[(E)-3-phenyl-3-phenylsulfanylprop-2-enylidene]oxidanium.
What is the SMILES notation for ethyl-[(E)-3-phenyl-3-phenylsulfanylprop-2-enylidene]oxidanium?
The canonical SMILES for ethyl-[(E)-3-phenyl-3-phenylsulfanylprop-2-enylidene]oxidanium is CC/[O+]=[C-]/C=C(/Sc1ccccc1)c1ccccc1.
What is the InChIKey of ethyl-[(E)-3-phenyl-3-phenylsulfanylprop-2-enylidene]oxidanium?
The InChIKey is PXWTYDKVFDYGTR-GHRIWEEISA-N. The full InChI is InChI=1S/C17H16OS/c1-2-18-14-13-17(15-9-5-3-6-10-15)19-16-11-7-4-8-12-16/h3-13H,2H2,1H3/b17-13+.
What are the key properties of ethyl-[(E)-3-phenyl-3-phenylsulfanylprop-2-enylidene]oxidanium?
ethyl-[(E)-3-phenyl-3-phenylsulfanylprop-2-enylidene]oxidanium has a molecular weight of 268.38 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[(E)-3-phenyl-3-phenylsulfanylprop-2-enylidene]oxidanium is sourced from PubChem (CID 101452637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).