(2S,3R,3'S)-3'-(4-fluorophenyl)-1-oxo-2-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one

C22H15FO3S — CID 10883376

IUPAC(2S,3R,3'S)-3'-(4-fluorophenyl)-1-oxo-2-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one
SMILESO=C1c2ccccc2S(=O)[C@@H](c2ccccc2)[C@]12O[C@H]2c1ccc(F)cc1
InChIInChI=1S/C22H15FO3S/c23-16-12-10-14(11-13-16)20-22(26-20)19(24)17-8-4-5-9-18(17)27(25)21(22)15-6-2-1-3-7-15/h1-13,20-21H/t20-,21-,22-,27?/m0/s1
InChIKeyKAESFISWAYXHGE-DLMFWBLPSA-N
MW378.42 g/mol
LogP4.38
Rot. Bonds2

About (2S,3R,3'S)-3'-(4-fluorophenyl)-1-oxo-2-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one

(2S,3R,3'S)-3'-(4-fluorophenyl)-1-oxo-2-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one (PubChem CID 10883376) has the molecular formula C22H15FO3S and a molecular weight of 378.42 g/mol. Its IUPAC name is (2S,3R,3'S)-3'-(4-fluorophenyl)-1-oxo-2-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one.

Molecular Properties

Compound Name(2S,3R,3'S)-3'-(4-fluorophenyl)-1-oxo-2-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one
PubChem CID10883376
Molecular FormulaC22H15FO3S
Molecular Weight378.42 g/mol
Exact Mass378.07
IUPAC Name(2S,3R,3'S)-3'-(4-fluorophenyl)-1-oxo-2-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one
SMILESO=C1c2ccccc2S(=O)[C@@H](c2ccccc2)[C@]12O[C@H]2c1ccc(F)cc1
InChIInChI=1S/C22H15FO3S/c23-16-12-10-14(11-13-16)20-22(26-20)19(24)17-8-4-5-9-18(17)27(25)21(22)15-6-2-1-3-7-15/h1-13,20-21H/t20-,21-,22-,27?/m0/s1
InChIKeyKAESFISWAYXHGE-DLMFWBLPSA-N
XLogP4.38
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,3'S)-3'-(4-fluorophenyl)-1-oxo-2-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one?
The IUPAC name of (2S,3R,3'S)-3'-(4-fluorophenyl)-1-oxo-2-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one (CID 10883376) is (2S,3R,3'S)-3'-(4-fluorophenyl)-1-oxo-2-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one.
What is the SMILES notation for (2S,3R,3'S)-3'-(4-fluorophenyl)-1-oxo-2-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one?
The canonical SMILES for (2S,3R,3'S)-3'-(4-fluorophenyl)-1-oxo-2-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one is O=C1c2ccccc2S(=O)[C@@H](c2ccccc2)[C@]12O[C@H]2c1ccc(F)cc1.
What is the InChIKey of (2S,3R,3'S)-3'-(4-fluorophenyl)-1-oxo-2-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one?
The InChIKey is KAESFISWAYXHGE-DLMFWBLPSA-N. The full InChI is InChI=1S/C22H15FO3S/c23-16-12-10-14(11-13-16)20-22(26-20)19(24)17-8-4-5-9-18(17)27(25)21(22)15-6-2-1-3-7-15/h1-13,20-21H/t20-,21-,22-,27?/m0/s1.
What are the key properties of (2S,3R,3'S)-3'-(4-fluorophenyl)-1-oxo-2-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one?
(2S,3R,3'S)-3'-(4-fluorophenyl)-1-oxo-2-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one has a molecular weight of 378.42 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,3'S)-3'-(4-fluorophenyl)-1-oxo-2-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one is sourced from PubChem (CID 10883376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).