propan-2-yl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate

C22H20O5S — CID 54720008

IUPACpropan-2-yl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate
SMILESCC(C)OC(=O)c1ccccc1CSc1c(O)cc(-c2ccccc2)oc1=O
InChIInChI=1S/C22H20O5S/c1-14(2)26-21(24)17-11-7-6-10-16(17)13-28-20-18(23)12-19(27-22(20)25)15-8-4-3-5-9-15/h3-12,14,23H,13H2,1-2H3
InChIKeyOFYLNXRFGPWUMR-UHFFFAOYSA-N
MW396.46 g/mol
LogP4.87
Rot. Bonds6

About propan-2-yl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate

propan-2-yl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate (PubChem CID 54720008) has the molecular formula C22H20O5S and a molecular weight of 396.46 g/mol. Its IUPAC name is propan-2-yl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate
PubChem CID54720008
Molecular FormulaC22H20O5S
Molecular Weight396.46 g/mol
Exact Mass396.10
IUPAC Namepropan-2-yl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate
SMILESCC(C)OC(=O)c1ccccc1CSc1c(O)cc(-c2ccccc2)oc1=O
InChIInChI=1S/C22H20O5S/c1-14(2)26-21(24)17-11-7-6-10-16(17)13-28-20-18(23)12-19(27-22(20)25)15-8-4-3-5-9-15/h3-12,14,23H,13H2,1-2H3
InChIKeyOFYLNXRFGPWUMR-UHFFFAOYSA-N
XLogP4.87
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Alpha-methylbenzyl phthalate
CID 36547
3-(1-Cyclohexylsulfanyl-2-cyclopentyl-ethyl)-4-hydroxy-6-phenyl-pyran-2-one
CID 54681212
3-[1-(Cyclohexylmethylsulfanyl)-3-methyl-butyl]-4-hydroxy-6-phenyl-pyran-2-one
CID 54681246
3-(1-Cyclohexylsulfanyl-3,3-dimethyl-butyl)-4-hydroxy-6-phenyl-pyran-2-one
CID 54681258
3-[1-(benzylsulfanyl)-2-cyclopropylethyl]-4-hydroxy-6-phenyl-2H-pyran-2-one
CID 54681312
3-[Benzylsulfanyl(phenyl)methyl]-4-hydroxy-6-phenyl-pyran-2-one
CID 54681319
3-(1-Cyclohexylsulfanyl-2-cyclopropyl-ethyl)-4-hydroxy-6-phenyl-pyran-2-one
CID 54681347
3-[1-(cyclohexylsulfanyl)-3-methylbutyl]-4-hydroxy-6-phenyl-2H-pyran-2-one
CID 54681350
C-3-substituted Pyran-2-one 7
CID 54681416
3-[1-(benzylsulfanyl)-3-methylbutyl]-4-hydroxy-6-phenyl-2H-pyran-2-one
CID 54681436
3-[Cyclohexylsulfanyl(phenyl)methyl]-4-hydroxy-6-phenyl-pyran-2-one
CID 54689045
4-hydroxy-6-phenyl-3-[(2-phenylethyl)sulfanyl]-2H-pyran-2-one
CID 54681207

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate?
The IUPAC name of propan-2-yl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate (CID 54720008) is propan-2-yl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for propan-2-yl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate?
The canonical SMILES for propan-2-yl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate is CC(C)OC(=O)c1ccccc1CSc1c(O)cc(-c2ccccc2)oc1=O.
What is the InChIKey of propan-2-yl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate?
The InChIKey is OFYLNXRFGPWUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O5S/c1-14(2)26-21(24)17-11-7-6-10-16(17)13-28-20-18(23)12-19(27-22(20)25)15-8-4-3-5-9-15/h3-12,14,23H,13H2,1-2H3.
What are the key properties of propan-2-yl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate?
propan-2-yl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate has a molecular weight of 396.46 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 54720008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).