4-hydroxy-3-(4-hydroxy-2-oxochromen-3-yl)sulfanylchromen-2-one

C18H10O6S — CID 54703982

IUPAC4-hydroxy-3-(4-hydroxy-2-oxochromen-3-yl)sulfanylchromen-2-one
SMILESO=c1oc2ccccc2c(O)c1Sc1c(O)c2ccccc2oc1=O
InChIInChI=1S/C18H10O6S/c19-13-9-5-1-3-7-11(9)23-17(21)15(13)25-16-14(20)10-6-2-4-8-12(10)24-18(16)22/h1-8,19-20H
InChIKeyJHLUHYNVTIYAKS-UHFFFAOYSA-N
MW354.34 g/mol
LogP3.46
Rot. Bonds2

About 4-hydroxy-3-(4-hydroxy-2-oxochromen-3-yl)sulfanylchromen-2-one

4-hydroxy-3-(4-hydroxy-2-oxochromen-3-yl)sulfanylchromen-2-one (PubChem CID 54703982) has the molecular formula C18H10O6S and a molecular weight of 354.34 g/mol. Its IUPAC name is 4-hydroxy-3-(4-hydroxy-2-oxochromen-3-yl)sulfanylchromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(4-hydroxy-2-oxochromen-3-yl)sulfanylchromen-2-one
PubChem CID54703982
Molecular FormulaC18H10O6S
Molecular Weight354.34 g/mol
Exact Mass354.02
IUPAC Name4-hydroxy-3-(4-hydroxy-2-oxochromen-3-yl)sulfanylchromen-2-one
SMILESO=c1oc2ccccc2c(O)c1Sc1c(O)c2ccccc2oc1=O
InChIInChI=1S/C18H10O6S/c19-13-9-5-1-3-7-11(9)23-17(21)15(13)25-16-14(20)10-6-2-4-8-12(10)24-18(16)22/h1-8,19-20H
InChIKeyJHLUHYNVTIYAKS-UHFFFAOYSA-N
XLogP3.46
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-ethylsulfanyl-4-hydroxychromen-2-one
CID 86081050
3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-4-hydroxychromen-2-one
CID 177410002
4-hydroxy-3-sulfanylchromen-2-one
CID 54676635
4-hydroxy-3-methylchromen-2-one
CID 54687016
4-hydroxy-3-(2-phenoxyethylsulfanyl)chromen-2-one
CID 54686609
4-hydroxy-3-[3-(4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]chromen-2-one
CID 54677997
3-benzoyl-4-hydroxychromen-2-one
CID 135407308
(4-hydroxy-2-oxochromen-3-yl)-phenyliodanium
CID 54735251
1-benzofuran-2,3-diol
CID 22994886
4-hydroxy-3-prop-2-enylchromen-2-one
CID 54710499
4-hydroxy-3-[[3-[(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]methyl]chromen-2-one
CID 54706563
3-[(2,6-dichlorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 171352988

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(4-hydroxy-2-oxochromen-3-yl)sulfanylchromen-2-one?
The IUPAC name of 4-hydroxy-3-(4-hydroxy-2-oxochromen-3-yl)sulfanylchromen-2-one (CID 54703982) is 4-hydroxy-3-(4-hydroxy-2-oxochromen-3-yl)sulfanylchromen-2-one.
What is the SMILES notation for 4-hydroxy-3-(4-hydroxy-2-oxochromen-3-yl)sulfanylchromen-2-one?
The canonical SMILES for 4-hydroxy-3-(4-hydroxy-2-oxochromen-3-yl)sulfanylchromen-2-one is O=c1oc2ccccc2c(O)c1Sc1c(O)c2ccccc2oc1=O.
What is the InChIKey of 4-hydroxy-3-(4-hydroxy-2-oxochromen-3-yl)sulfanylchromen-2-one?
The InChIKey is JHLUHYNVTIYAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10O6S/c19-13-9-5-1-3-7-11(9)23-17(21)15(13)25-16-14(20)10-6-2-4-8-12(10)24-18(16)22/h1-8,19-20H.
What are the key properties of 4-hydroxy-3-(4-hydroxy-2-oxochromen-3-yl)sulfanylchromen-2-one?
4-hydroxy-3-(4-hydroxy-2-oxochromen-3-yl)sulfanylchromen-2-one has a molecular weight of 354.34 g/mol, XLogP of 3.46, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(4-hydroxy-2-oxochromen-3-yl)sulfanylchromen-2-one is sourced from PubChem (CID 54703982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).