(E)-1-phenyl-3-[4-(thietan-3-yloxy)phenyl]prop-2-en-1-one

C18H16O2S — CID 5342302

IUPAC(E)-1-phenyl-3-[4-(thietan-3-yloxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OC2CSC2)cc1)c1ccccc1
InChIInChI=1S/C18H16O2S/c19-18(15-4-2-1-3-5-15)11-8-14-6-9-16(10-7-14)20-17-12-21-13-17/h1-11,17H,12-13H2/b11-8+
InChIKeyITZIQQNMTDHJTJ-DHZHZOJOSA-N
MW296.39 g/mol
LogP4.08
Rot. Bonds5

About (E)-1-phenyl-3-[4-(thietan-3-yloxy)phenyl]prop-2-en-1-one

(E)-1-phenyl-3-[4-(thietan-3-yloxy)phenyl]prop-2-en-1-one (PubChem CID 5342302) has the molecular formula C18H16O2S and a molecular weight of 296.39 g/mol. Its IUPAC name is (E)-1-phenyl-3-[4-(thietan-3-yloxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-phenyl-3-[4-(thietan-3-yloxy)phenyl]prop-2-en-1-one
PubChem CID5342302
Molecular FormulaC18H16O2S
Molecular Weight296.39 g/mol
Exact Mass296.09
IUPAC Name(E)-1-phenyl-3-[4-(thietan-3-yloxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OC2CSC2)cc1)c1ccccc1
InChIInChI=1S/C18H16O2S/c19-18(15-4-2-1-3-5-15)11-8-14-6-9-16(10-7-14)20-17-12-21-13-17/h1-11,17H,12-13H2/b11-8+
InChIKeyITZIQQNMTDHJTJ-DHZHZOJOSA-N
XLogP4.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4'-Methoxychalcone
CID 641818
4-Methoxychalcone
CID 641819
2-(4-Ethoxybenzylidene)-1-tetralone
CID 5702490
4-Phenoxybenzaldehyde
CID 66139
p-Ethoxyacetophenone
CID 72872
4,4'-Dimethoxychalcone
CID 5377817
4-Acetylphenyl ether
CID 17471
1-[4-(Benzyloxy)phenyl]ethan-1-one
CID 245226
4'-Methoxy-4-methylchalcone
CID 5709372
p-Benzyloxypropiophenone
CID 78246
Ethanone, 1-(4-butoxyphenyl)-
CID 79814
2-Phenoxy-1-phenylethanone
CID 222171

Frequently Asked Questions

What is the IUPAC name of (E)-1-phenyl-3-[4-(thietan-3-yloxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-phenyl-3-[4-(thietan-3-yloxy)phenyl]prop-2-en-1-one (CID 5342302) is (E)-1-phenyl-3-[4-(thietan-3-yloxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-phenyl-3-[4-(thietan-3-yloxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-phenyl-3-[4-(thietan-3-yloxy)phenyl]prop-2-en-1-one is O=C(/C=C/c1ccc(OC2CSC2)cc1)c1ccccc1.
What is the InChIKey of (E)-1-phenyl-3-[4-(thietan-3-yloxy)phenyl]prop-2-en-1-one?
The InChIKey is ITZIQQNMTDHJTJ-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H16O2S/c19-18(15-4-2-1-3-5-15)11-8-14-6-9-16(10-7-14)20-17-12-21-13-17/h1-11,17H,12-13H2/b11-8+.
What are the key properties of (E)-1-phenyl-3-[4-(thietan-3-yloxy)phenyl]prop-2-en-1-one?
(E)-1-phenyl-3-[4-(thietan-3-yloxy)phenyl]prop-2-en-1-one has a molecular weight of 296.39 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-phenyl-3-[4-(thietan-3-yloxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 5342302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).