3-benzylsulfanyl-4-hydroxy-6-(2,3,4-trimethoxyphenyl)pyran-2-one

C21H20O6S — CID 54681268

IUPAC3-benzylsulfanyl-4-hydroxy-6-(2,3,4-trimethoxyphenyl)pyran-2-one
SMILESCOc1ccc(-c2cc(O)c(SCc3ccccc3)c(=O)o2)c(OC)c1OC
InChIInChI=1S/C21H20O6S/c1-24-16-10-9-14(18(25-2)19(16)26-3)17-11-15(22)20(21(23)27-17)28-12-13-7-5-4-6-8-13/h4-11,22H,12H2,1-3H3
InChIKeyBQSOMHCKQDTQDY-UHFFFAOYSA-N
MW400.45 g/mol
LogP4.33
Rot. Bonds7

About 3-benzylsulfanyl-4-hydroxy-6-(2,3,4-trimethoxyphenyl)pyran-2-one

3-benzylsulfanyl-4-hydroxy-6-(2,3,4-trimethoxyphenyl)pyran-2-one (PubChem CID 54681268) has the molecular formula C21H20O6S and a molecular weight of 400.45 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-hydroxy-6-(2,3,4-trimethoxyphenyl)pyran-2-one.

Molecular Properties

Compound Name3-benzylsulfanyl-4-hydroxy-6-(2,3,4-trimethoxyphenyl)pyran-2-one
PubChem CID54681268
Molecular FormulaC21H20O6S
Molecular Weight400.45 g/mol
Exact Mass400.10
IUPAC Name3-benzylsulfanyl-4-hydroxy-6-(2,3,4-trimethoxyphenyl)pyran-2-one
SMILESCOc1ccc(-c2cc(O)c(SCc3ccccc3)c(=O)o2)c(OC)c1OC
InChIInChI=1S/C21H20O6S/c1-24-16-10-9-14(18(25-2)19(16)26-3)17-11-15(22)20(21(23)27-17)28-12-13-7-5-4-6-8-13/h4-11,22H,12H2,1-3H3
InChIKeyBQSOMHCKQDTQDY-UHFFFAOYSA-N
XLogP4.33
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-oxo-2-(2,3,4-trimethoxyphenyl)chromen-8-yl]acetic acid
CID 10595321
4-[[2-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenoxy]methyl]benzoic acid
CID 54737104
4-hydroxy-3-(2-phenylethylsulfanyl)-6-pyridin-4-ylpyran-2-one
CID 54681481
2-(2,3-dimethoxyphenyl)-7-hydroxychromen-4-one
CID 127031650
2-(3-benzylsulfanylphenyl)-4,5-dimethoxypyridazin-3-one
CID 13370272
2-benzylsulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide
CID 94049662
2-benzylsulfanyl-3-methoxybenzaldehyde
CID 19384357
2-benzyl-4-benzylsulfanyl-5-methoxypyridazin-3-one
CID 851026
2-(3-hydroxy-4-methoxyphenyl)-7-phenylmethoxychromen-4-one
CID 139217483
7-benzyl-1,2-dimethoxyxanthen-9-one
CID 10882520
2-[2-(3-hydroxy-4-methoxyphenyl)ethyl]chromen-4-one
CID 162852587
1-benzylsulfanyl-2,3-dichloro-4-methoxybenzene
CID 13290193

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-hydroxy-6-(2,3,4-trimethoxyphenyl)pyran-2-one?
The IUPAC name of 3-benzylsulfanyl-4-hydroxy-6-(2,3,4-trimethoxyphenyl)pyran-2-one (CID 54681268) is 3-benzylsulfanyl-4-hydroxy-6-(2,3,4-trimethoxyphenyl)pyran-2-one.
What is the SMILES notation for 3-benzylsulfanyl-4-hydroxy-6-(2,3,4-trimethoxyphenyl)pyran-2-one?
The canonical SMILES for 3-benzylsulfanyl-4-hydroxy-6-(2,3,4-trimethoxyphenyl)pyran-2-one is COc1ccc(-c2cc(O)c(SCc3ccccc3)c(=O)o2)c(OC)c1OC.
What is the InChIKey of 3-benzylsulfanyl-4-hydroxy-6-(2,3,4-trimethoxyphenyl)pyran-2-one?
The InChIKey is BQSOMHCKQDTQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O6S/c1-24-16-10-9-14(18(25-2)19(16)26-3)17-11-15(22)20(21(23)27-17)28-12-13-7-5-4-6-8-13/h4-11,22H,12H2,1-3H3.
What are the key properties of 3-benzylsulfanyl-4-hydroxy-6-(2,3,4-trimethoxyphenyl)pyran-2-one?
3-benzylsulfanyl-4-hydroxy-6-(2,3,4-trimethoxyphenyl)pyran-2-one has a molecular weight of 400.45 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4-hydroxy-6-(2,3,4-trimethoxyphenyl)pyran-2-one is sourced from PubChem (CID 54681268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).