3-hydroxy-3-(3-phenylphenyl)-1-(2-sulfanylphenyl)prop-2-en-1-one

C21H16O2S — CID 163982981

IUPAC3-hydroxy-3-(3-phenylphenyl)-1-(2-sulfanylphenyl)prop-2-en-1-one
SMILESO=C(C=C(O)c1cccc(-c2ccccc2)c1)c1ccccc1S
InChIInChI=1S/C21H16O2S/c22-19(14-20(23)18-11-4-5-12-21(18)24)17-10-6-9-16(13-17)15-7-2-1-3-8-15/h1-14,22,24H
InChIKeyHZQHCOHSTSEVGQ-UHFFFAOYSA-N
MW332.42 g/mol
LogP5.42
Rot. Bonds4

About 3-hydroxy-3-(3-phenylphenyl)-1-(2-sulfanylphenyl)prop-2-en-1-one

3-hydroxy-3-(3-phenylphenyl)-1-(2-sulfanylphenyl)prop-2-en-1-one (PubChem CID 163982981) has the molecular formula C21H16O2S and a molecular weight of 332.42 g/mol. Its IUPAC name is 3-hydroxy-3-(3-phenylphenyl)-1-(2-sulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-3-(3-phenylphenyl)-1-(2-sulfanylphenyl)prop-2-en-1-one
PubChem CID163982981
Molecular FormulaC21H16O2S
Molecular Weight332.42 g/mol
Exact Mass332.09
IUPAC Name3-hydroxy-3-(3-phenylphenyl)-1-(2-sulfanylphenyl)prop-2-en-1-one
SMILESO=C(C=C(O)c1cccc(-c2ccccc2)c1)c1ccccc1S
InChIInChI=1S/C21H16O2S/c22-19(14-20(23)18-11-4-5-12-21(18)24)17-10-6-9-16(13-17)15-7-2-1-3-8-15/h1-14,22,24H
InChIKeyHZQHCOHSTSEVGQ-UHFFFAOYSA-N
XLogP5.42
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.42
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(3-phenylphenyl)-1-(2-sulfanylphenyl)prop-2-en-1-one?
The IUPAC name of 3-hydroxy-3-(3-phenylphenyl)-1-(2-sulfanylphenyl)prop-2-en-1-one (CID 163982981) is 3-hydroxy-3-(3-phenylphenyl)-1-(2-sulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-hydroxy-3-(3-phenylphenyl)-1-(2-sulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for 3-hydroxy-3-(3-phenylphenyl)-1-(2-sulfanylphenyl)prop-2-en-1-one is O=C(C=C(O)c1cccc(-c2ccccc2)c1)c1ccccc1S.
What is the InChIKey of 3-hydroxy-3-(3-phenylphenyl)-1-(2-sulfanylphenyl)prop-2-en-1-one?
The InChIKey is HZQHCOHSTSEVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O2S/c22-19(14-20(23)18-11-4-5-12-21(18)24)17-10-6-9-16(13-17)15-7-2-1-3-8-15/h1-14,22,24H.
What are the key properties of 3-hydroxy-3-(3-phenylphenyl)-1-(2-sulfanylphenyl)prop-2-en-1-one?
3-hydroxy-3-(3-phenylphenyl)-1-(2-sulfanylphenyl)prop-2-en-1-one has a molecular weight of 332.42 g/mol, XLogP of 5.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(3-phenylphenyl)-1-(2-sulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 163982981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).