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

C22H15FO3S — CID 139206072

IUPAC(1R,2S,3S,3'R)-3'-(4-fluorophenyl)-1-oxo-2-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one
SMILESO=C1c2ccccc2[S@](=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+/m1/s1
InChIKeyKAESFISWAYXHGE-RYBWSMFQSA-N
MW378.42 g/mol
LogP4.38
Rot. Bonds2

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

(1R,2S,3S,3'R)-3'-(4-fluorophenyl)-1-oxo-2-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one (PubChem CID 139206072) has the molecular formula C22H15FO3S and a molecular weight of 378.42 g/mol. Its IUPAC name is (1R,2S,3S,3'R)-3'-(4-fluorophenyl)-1-oxo-2-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one.

Molecular Properties

Compound Name(1R,2S,3S,3'R)-3'-(4-fluorophenyl)-1-oxo-2-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one
PubChem CID139206072
Molecular FormulaC22H15FO3S
Molecular Weight378.42 g/mol
Exact Mass378.07
IUPAC Name(1R,2S,3S,3'R)-3'-(4-fluorophenyl)-1-oxo-2-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one
SMILESO=C1c2ccccc2[S@](=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+/m1/s1
InChIKeyKAESFISWAYXHGE-RYBWSMFQSA-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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Related Compounds

(2S,3R,3'S)-3'-(4-fluorophenyl)-1-oxo-2-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one
CID 10883376
3'-(4-fluorophenyl)-2-phenylspiro[2H-chromene-3,2'-oxirane]-4-one
CID 3856663
(2R,3S,3'R)-3'-(4-fluorophenyl)-2-phenylspiro[2H-chromene-3,2'-oxirane]-4-one
CID 6554165
(2S,3R)-2,3'-diphenylspiro[2H-chromene-3,2'-oxirane]-4-one
CID 177403200
CID 163100940
CID 163100940
(2S,3'S)-3'-(4-fluorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one
CID 6933122
3'-phenylspiro[indene-2,2'-oxirane]-1,3-dione
CID 3142214
(3'S,6R)-3'-(4-fluorophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-oxirane]-5-one
CID 6933143
(2R,3S,3'R)-3'-(4-methoxyphenyl)-2-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one
CID 101193555
CID 1358426
CID 1358426
5'-(4-Chlorophenyl)-3'-(4-fluorophenyl)dispiro[indene-2,2'-furan-4',2''-indene]-1,1'',3,3''-tetrone
CID 2862492
2-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]isoindole-1,3-dione
CID 155143259

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,3'R)-3'-(4-fluorophenyl)-1-oxo-2-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one?
The IUPAC name of (1R,2S,3S,3'R)-3'-(4-fluorophenyl)-1-oxo-2-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one (CID 139206072) is (1R,2S,3S,3'R)-3'-(4-fluorophenyl)-1-oxo-2-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one.
What is the SMILES notation for (1R,2S,3S,3'R)-3'-(4-fluorophenyl)-1-oxo-2-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one?
The canonical SMILES for (1R,2S,3S,3'R)-3'-(4-fluorophenyl)-1-oxo-2-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one is O=C1c2ccccc2[S@](=O)[C@@H](c2ccccc2)[C@@]12O[C@@H]2c1ccc(F)cc1.
What is the InChIKey of (1R,2S,3S,3'R)-3'-(4-fluorophenyl)-1-oxo-2-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one?
The InChIKey is KAESFISWAYXHGE-RYBWSMFQSA-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+/m1/s1.
What are the key properties of (1R,2S,3S,3'R)-3'-(4-fluorophenyl)-1-oxo-2-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one?
(1R,2S,3S,3'R)-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 (1R,2S,3S,3'R)-3'-(4-fluorophenyl)-1-oxo-2-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one is sourced from PubChem (CID 139206072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).