(2S,2'S,4'S)-4'-hydroxy-2'-(4-methylphenyl)spiro[3H-indene-2,3'-thiolane]-1-one

C19H18O2S — CID 177387348

IUPAC(2S,2'S,4'S)-4'-hydroxy-2'-(4-methylphenyl)spiro[3H-indene-2,3'-thiolane]-1-one
SMILESCc1ccc([C@@H]2SC[C@@H](O)[C@]23Cc2ccccc2C3=O)cc1
InChIInChI=1S/C19H18O2S/c1-12-6-8-13(9-7-12)18-19(16(20)11-22-18)10-14-4-2-3-5-15(14)17(19)21/h2-9,16,18,20H,10-11H2,1H3/t16-,18+,19+/m1/s1
InChIKeyGSCVPAWOUZVSQR-NEWSRXKRSA-N
MW310.42 g/mol
LogP3.57
Rot. Bonds1

About (2S,2'S,4'S)-4'-hydroxy-2'-(4-methylphenyl)spiro[3H-indene-2,3'-thiolane]-1-one

(2S,2'S,4'S)-4'-hydroxy-2'-(4-methylphenyl)spiro[3H-indene-2,3'-thiolane]-1-one (PubChem CID 177387348) has the molecular formula C19H18O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is (2S,2'S,4'S)-4'-hydroxy-2'-(4-methylphenyl)spiro[3H-indene-2,3'-thiolane]-1-one.

Molecular Properties

Compound Name(2S,2'S,4'S)-4'-hydroxy-2'-(4-methylphenyl)spiro[3H-indene-2,3'-thiolane]-1-one
PubChem CID177387348
Molecular FormulaC19H18O2S
Molecular Weight310.42 g/mol
Exact Mass310.10
IUPAC Name(2S,2'S,4'S)-4'-hydroxy-2'-(4-methylphenyl)spiro[3H-indene-2,3'-thiolane]-1-one
SMILESCc1ccc([C@@H]2SC[C@@H](O)[C@]23Cc2ccccc2C3=O)cc1
InChIInChI=1S/C19H18O2S/c1-12-6-8-13(9-7-12)18-19(16(20)11-22-18)10-14-4-2-3-5-15(14)17(19)21/h2-9,16,18,20H,10-11H2,1H3/t16-,18+,19+/m1/s1
InChIKeyGSCVPAWOUZVSQR-NEWSRXKRSA-N
XLogP3.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,2'S,4'S)-4'-hydroxy-2'-(4-methylphenyl)spiro[3H-indene-2,3'-thiolane]-1-one with MolForge

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Related Compounds

(2S,2'S,4'R)-4'-hydroxy-2'-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydronaphthalene-2,3'-thiolane]-1-one
CID 122368203
(2S,2'S)-2'-(2,4,6-trimethylphenyl)spiro[3H-indene-2,1'-cyclopropane]-1-one
CID 15473558
(2S,3R)-2-phenylspiro[2H-thiochromene-3,2'-3H-indene]-1',4-dione
CID 177425919
(2S,4'S)-4'-(4-methylphenyl)spiro[3,4-dihydronaphthalene-2,5'-3,4-dihydropyrazole]-1-one
CID 7313502
(2S,2'R)-2'-(4-fluorophenyl)spiro[3H-indene-2,1'-cyclopropane]-1-one
CID 15473555
3-methyl-3-(4-methylphenyl)-4H-isochromen-1-one
CID 175365018
2-methyl-2-(4-methylphenyl)-3,4-dihydronaphthalen-1-one
CID 86243907
(2S,3S)-2,5-dimethylspiro[1,2-dihydroindole-3,2'-3H-indene]-1'-one
CID 172635593
(1R,2R)-1-benzylspiro[1,3-dihydroindene-2,2'-3H-indene]-1'-one
CID 11616801
methyl 2-methoxy-3-oxo-1H-indene-2-carboxylate
CID 102173835
2,2-bis(trifluoromethyl)-3H-inden-1-one
CID 10015841
2-(4-methylphenyl)cyclobutan-1-ol
CID 126971920

Frequently Asked Questions

What is the IUPAC name of (2S,2'S,4'S)-4'-hydroxy-2'-(4-methylphenyl)spiro[3H-indene-2,3'-thiolane]-1-one?
The IUPAC name of (2S,2'S,4'S)-4'-hydroxy-2'-(4-methylphenyl)spiro[3H-indene-2,3'-thiolane]-1-one (CID 177387348) is (2S,2'S,4'S)-4'-hydroxy-2'-(4-methylphenyl)spiro[3H-indene-2,3'-thiolane]-1-one.
What is the SMILES notation for (2S,2'S,4'S)-4'-hydroxy-2'-(4-methylphenyl)spiro[3H-indene-2,3'-thiolane]-1-one?
The canonical SMILES for (2S,2'S,4'S)-4'-hydroxy-2'-(4-methylphenyl)spiro[3H-indene-2,3'-thiolane]-1-one is Cc1ccc([C@@H]2SC[C@@H](O)[C@]23Cc2ccccc2C3=O)cc1.
What is the InChIKey of (2S,2'S,4'S)-4'-hydroxy-2'-(4-methylphenyl)spiro[3H-indene-2,3'-thiolane]-1-one?
The InChIKey is GSCVPAWOUZVSQR-NEWSRXKRSA-N. The full InChI is InChI=1S/C19H18O2S/c1-12-6-8-13(9-7-12)18-19(16(20)11-22-18)10-14-4-2-3-5-15(14)17(19)21/h2-9,16,18,20H,10-11H2,1H3/t16-,18+,19+/m1/s1.
What are the key properties of (2S,2'S,4'S)-4'-hydroxy-2'-(4-methylphenyl)spiro[3H-indene-2,3'-thiolane]-1-one?
(2S,2'S,4'S)-4'-hydroxy-2'-(4-methylphenyl)spiro[3H-indene-2,3'-thiolane]-1-one has a molecular weight of 310.42 g/mol, XLogP of 3.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,2'S,4'S)-4'-hydroxy-2'-(4-methylphenyl)spiro[3H-indene-2,3'-thiolane]-1-one is sourced from PubChem (CID 177387348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).