(2S,3R)-2-phenylspiro[2H-thiochromene-3,2'-3H-indene]-1',4-dione

C23H16O2S — CID 177425919

IUPAC(2S,3R)-2-phenylspiro[2H-thiochromene-3,2'-3H-indene]-1',4-dione
SMILESO=C1c2ccccc2C[C@]12C(=O)c1ccccc1S[C@H]2c1ccccc1
InChIInChI=1S/C23H16O2S/c24-20-17-11-5-4-10-16(17)14-23(20)21(25)18-12-6-7-13-19(18)26-22(23)15-8-2-1-3-9-15/h1-13,22H,14H2/t22-,23+/m0/s1
InChIKeyJEDAMVMNYNQXQG-XZOQPEGZSA-N
MW356.45 g/mol
LogP5.14
Rot. Bonds1

About (2S,3R)-2-phenylspiro[2H-thiochromene-3,2'-3H-indene]-1',4-dione

(2S,3R)-2-phenylspiro[2H-thiochromene-3,2'-3H-indene]-1',4-dione (PubChem CID 177425919) has the molecular formula C23H16O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is (2S,3R)-2-phenylspiro[2H-thiochromene-3,2'-3H-indene]-1',4-dione.

Molecular Properties

Compound Name(2S,3R)-2-phenylspiro[2H-thiochromene-3,2'-3H-indene]-1',4-dione
PubChem CID177425919
Molecular FormulaC23H16O2S
Molecular Weight356.45 g/mol
Exact Mass356.09
IUPAC Name(2S,3R)-2-phenylspiro[2H-thiochromene-3,2'-3H-indene]-1',4-dione
SMILESO=C1c2ccccc2C[C@]12C(=O)c1ccccc1S[C@H]2c1ccccc1
InChIInChI=1S/C23H16O2S/c24-20-17-11-5-4-10-16(17)14-23(20)21(25)18-12-6-7-13-19(18)26-22(23)15-8-2-1-3-9-15/h1-13,22H,14H2/t22-,23+/m0/s1
InChIKeyJEDAMVMNYNQXQG-XZOQPEGZSA-N
XLogP5.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.45
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R,3'R)-3'-phenylspiro[3H-indene-2,2'-oxirane]-1-one
CID 736601
(2R,3S,3'R)-3'-(4-methoxyphenyl)-2-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one
CID 101193555
(3S,3'S)-3'-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one
CID 92860308
2-methyl-2-nitroso-3H-inden-1-one
CID 86209895
(2S,2'S,4'S)-4'-hydroxy-2'-(4-methylphenyl)spiro[3H-indene-2,3'-thiolane]-1-one
CID 177387348
(2S,3S)-2,5-dimethylspiro[1,2-dihydroindole-3,2'-3H-indene]-1'-one
CID 172635593
3',4'-dimethoxy-2,2'-spirobi[3H-indene]-1,1'-dione
CID 91171114
methyl 4-oxo-2-phenyl-3-(4-phenylbuta-2,3-dienyl)-2H-thiochromene-3-carboxylate
CID 171780540
(1R,2R)-1-benzylspiro[1,3-dihydroindene-2,2'-3H-indene]-1'-one
CID 11616801
3'-phenylspiro[4H-naphthalene-2,2'-cyclobutane]-1,1',3-trione
CID 101184968
2,2-bis(trifluoromethyl)-3H-inden-1-one
CID 10015841
(2S,2'S)-2'-(3-fluorophenyl)spiro[3H-indene-2,1'-cyclopropane]-1-one
CID 15473560

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-phenylspiro[2H-thiochromene-3,2'-3H-indene]-1',4-dione?
The IUPAC name of (2S,3R)-2-phenylspiro[2H-thiochromene-3,2'-3H-indene]-1',4-dione (CID 177425919) is (2S,3R)-2-phenylspiro[2H-thiochromene-3,2'-3H-indene]-1',4-dione.
What is the SMILES notation for (2S,3R)-2-phenylspiro[2H-thiochromene-3,2'-3H-indene]-1',4-dione?
The canonical SMILES for (2S,3R)-2-phenylspiro[2H-thiochromene-3,2'-3H-indene]-1',4-dione is O=C1c2ccccc2C[C@]12C(=O)c1ccccc1S[C@H]2c1ccccc1.
What is the InChIKey of (2S,3R)-2-phenylspiro[2H-thiochromene-3,2'-3H-indene]-1',4-dione?
The InChIKey is JEDAMVMNYNQXQG-XZOQPEGZSA-N. The full InChI is InChI=1S/C23H16O2S/c24-20-17-11-5-4-10-16(17)14-23(20)21(25)18-12-6-7-13-19(18)26-22(23)15-8-2-1-3-9-15/h1-13,22H,14H2/t22-,23+/m0/s1.
What are the key properties of (2S,3R)-2-phenylspiro[2H-thiochromene-3,2'-3H-indene]-1',4-dione?
(2S,3R)-2-phenylspiro[2H-thiochromene-3,2'-3H-indene]-1',4-dione has a molecular weight of 356.45 g/mol, XLogP of 5.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-phenylspiro[2H-thiochromene-3,2'-3H-indene]-1',4-dione is sourced from PubChem (CID 177425919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).