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

C23H18O3S — CID 101193555

IUPAC(2R,3S,3'R)-3'-(4-methoxyphenyl)-2-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one
SMILESCOc1ccc([C@H]2O[C@]23C(=O)c2ccccc2S[C@@H]3c2ccccc2)cc1
InChIInChI=1S/C23H18O3S/c1-25-17-13-11-15(12-14-17)21-23(26-21)20(24)18-9-5-6-10-19(18)27-22(23)16-7-3-2-4-8-16/h2-14,21-22H,1H3/t21-,22-,23-/m1/s1
InChIKeyRLCGUNVYKDBLMY-DNVJHFABSA-N
MW374.46 g/mol
LogP5.24
Rot. Bonds3

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

(2R,3S,3'R)-3'-(4-methoxyphenyl)-2-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one (PubChem CID 101193555) has the molecular formula C23H18O3S and a molecular weight of 374.46 g/mol. Its IUPAC name is (2R,3S,3'R)-3'-(4-methoxyphenyl)-2-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one.

Molecular Properties

Compound Name(2R,3S,3'R)-3'-(4-methoxyphenyl)-2-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one
PubChem CID101193555
Molecular FormulaC23H18O3S
Molecular Weight374.46 g/mol
Exact Mass374.10
IUPAC Name(2R,3S,3'R)-3'-(4-methoxyphenyl)-2-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one
SMILESCOc1ccc([C@H]2O[C@]23C(=O)c2ccccc2S[C@@H]3c2ccccc2)cc1
InChIInChI=1S/C23H18O3S/c1-25-17-13-11-15(12-14-17)21-23(26-21)20(24)18-9-5-6-10-19(18)27-22(23)16-7-3-2-4-8-16/h2-14,21-22H,1H3/t21-,22-,23-/m1/s1
InChIKeyRLCGUNVYKDBLMY-DNVJHFABSA-N
XLogP5.24
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.46
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(4-methoxyphenyl)-2,3-dihydrothiochromen-4-one
CID 102315074
(2S,3R)-2,3'-diphenylspiro[2H-chromene-3,2'-oxirane]-4-one
CID 177403200
4'-(4-chlorophenyl)-3'-(4-methoxyphenyl)-2-phenylspiro[2H-chromene-3,5'-4H-1,2-oxazole]-4-one
CID 101271227
(3S,3'S)-3'-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one
CID 92860308
(2R,3S,3'R)-3'-(2-methoxyphenyl)-2-phenylspiro[2H-chromene-3,2'-oxirane]-4-one
CID 6554166
(2S,3R)-2-phenylspiro[2H-thiochromene-3,2'-3H-indene]-1',4-dione
CID 177425919
7-methoxy-3'-phenylspiro[2H-chromene-3,2'-oxirane]-4-one
CID 3044476
3-(4-methoxyphenyl)-3H-2-benzofuran-1-one
CID 10955671
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
12-(4-methoxyphenyl)-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-10,14-dione
CID 21177329
CID 132578559
CID 132578559

Frequently Asked Questions

What is the IUPAC name of (2R,3S,3'R)-3'-(4-methoxyphenyl)-2-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one?
The IUPAC name of (2R,3S,3'R)-3'-(4-methoxyphenyl)-2-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one (CID 101193555) is (2R,3S,3'R)-3'-(4-methoxyphenyl)-2-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one.
What is the SMILES notation for (2R,3S,3'R)-3'-(4-methoxyphenyl)-2-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one?
The canonical SMILES for (2R,3S,3'R)-3'-(4-methoxyphenyl)-2-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one is COc1ccc([C@H]2O[C@]23C(=O)c2ccccc2S[C@@H]3c2ccccc2)cc1.
What is the InChIKey of (2R,3S,3'R)-3'-(4-methoxyphenyl)-2-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one?
The InChIKey is RLCGUNVYKDBLMY-DNVJHFABSA-N. The full InChI is InChI=1S/C23H18O3S/c1-25-17-13-11-15(12-14-17)21-23(26-21)20(24)18-9-5-6-10-19(18)27-22(23)16-7-3-2-4-8-16/h2-14,21-22H,1H3/t21-,22-,23-/m1/s1.
What are the key properties of (2R,3S,3'R)-3'-(4-methoxyphenyl)-2-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one?
(2R,3S,3'R)-3'-(4-methoxyphenyl)-2-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one has a molecular weight of 374.46 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,3'R)-3'-(4-methoxyphenyl)-2-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one is sourced from PubChem (CID 101193555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).