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

C16H12O2S — CID 92860308

IUPAC(3S,3'S)-3'-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one
SMILESO=C1c2ccccc2SC[C@@]12O[C@H]2c1ccccc1
InChIInChI=1S/C16H12O2S/c17-14-12-8-4-5-9-13(12)19-10-16(14)15(18-16)11-6-2-1-3-7-11/h1-9,15H,10H2/t15-,16+/m0/s1
InChIKeyJPFYXLCKPJMWSF-JKSUJKDBSA-N
MW268.34 g/mol
LogP3.49
Rot. Bonds1

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

(3S,3'S)-3'-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one (PubChem CID 92860308) has the molecular formula C16H12O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is (3S,3'S)-3'-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one.

Molecular Properties

Compound Name(3S,3'S)-3'-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one
PubChem CID92860308
Molecular FormulaC16H12O2S
Molecular Weight268.34 g/mol
Exact Mass268.06
IUPAC Name(3S,3'S)-3'-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one
SMILESO=C1c2ccccc2SC[C@@]12O[C@H]2c1ccccc1
InChIInChI=1S/C16H12O2S/c17-14-12-8-4-5-9-13(12)19-10-16(14)15(18-16)11-6-2-1-3-7-11/h1-9,15H,10H2/t15-,16+/m0/s1
InChIKeyJPFYXLCKPJMWSF-JKSUJKDBSA-N
XLogP3.49
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 53.49
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

(2R,3'R)-3'-phenylspiro[3H-indene-2,2'-oxirane]-1-one
CID 736601
3'-phenylspiro[indene-2,2'-oxirane]-1,3-dione
CID 3142214
7-methoxy-3'-phenylspiro[2H-chromene-3,2'-oxirane]-4-one
CID 3044476
(3S,3'S)-3'-methylspiro[2H-thiochromene-3,2'-aziridine]-4-one
CID 10976618
3-[dimethyl(trimethylsilyl)silyl]oxy-3-methyl-2H-thiochromen-4-one
CID 164713970
(2S,3'S)-3'-(4-chlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one
CID 6933126
3'-(4-oxo-1',4'-diphenylspiro[2H-thiochromene-3,5'-4H-pyrazole]-3'-yl)-1',4'-diphenylspiro[2H-thiochromene-3,5'-4H-pyrazole]-4-one
CID 102399540
2-phenyl-1-oxaspiro[2.4]hept-5-en-4-one
CID 132501821
(2S,3'S)-3'-(4-fluorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one
CID 6933122
(2R,3S,3'R)-3'-(4-methoxyphenyl)-2-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one
CID 101193555
(2S,3R)-2,3'-diphenylspiro[2H-chromene-3,2'-oxirane]-4-one
CID 177403200
(3'R,6S)-3'-(4-bromophenyl)spiro[8,9-dihydro-7H-benzo[7]annulene-6,2'-oxirane]-5-one
CID 6933149

Frequently Asked Questions

What is the IUPAC name of (3S,3'S)-3'-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one?
The IUPAC name of (3S,3'S)-3'-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one (CID 92860308) is (3S,3'S)-3'-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one.
What is the SMILES notation for (3S,3'S)-3'-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one?
The canonical SMILES for (3S,3'S)-3'-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one is O=C1c2ccccc2SC[C@@]12O[C@H]2c1ccccc1.
What is the InChIKey of (3S,3'S)-3'-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one?
The InChIKey is JPFYXLCKPJMWSF-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H12O2S/c17-14-12-8-4-5-9-13(12)19-10-16(14)15(18-16)11-6-2-1-3-7-11/h1-9,15H,10H2/t15-,16+/m0/s1.
What are the key properties of (3S,3'S)-3'-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one?
(3S,3'S)-3'-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one has a molecular weight of 268.34 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'S)-3'-phenylspiro[2H-thiochromene-3,2'-oxirane]-4-one is sourced from PubChem (CID 92860308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).