4-hydroxy-3-sulfanylchromen-2-one

C9H6O3S — CID 54676635

IUPAC4-hydroxy-3-sulfanylchromen-2-one
SMILESO=c1oc2ccccc2c(O)c1S
InChIInChI=1S/C9H6O3S/c10-7-5-3-1-2-4-6(5)12-9(11)8(7)13/h1-4,10,13H
InChIKeyUURWRGIHEFYQBO-UHFFFAOYSA-N
MW194.21 g/mol
LogP1.79
Rot. Bonds

About 4-hydroxy-3-sulfanylchromen-2-one

4-hydroxy-3-sulfanylchromen-2-one (PubChem CID 54676635) has the molecular formula C9H6O3S and a molecular weight of 194.21 g/mol. Its IUPAC name is 4-hydroxy-3-sulfanylchromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-sulfanylchromen-2-one
PubChem CID54676635
Molecular FormulaC9H6O3S
Molecular Weight194.21 g/mol
Exact Mass194.00
IUPAC Name4-hydroxy-3-sulfanylchromen-2-one
SMILESO=c1oc2ccccc2c(O)c1S
InChIInChI=1S/C9H6O3S/c10-7-5-3-1-2-4-6(5)12-9(11)8(7)13/h1-4,10,13H
InChIKeyUURWRGIHEFYQBO-UHFFFAOYSA-N
XLogP1.79
TPSA50.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-3-methylchromen-2-one
CID 54687016
4-hydroxy-3-(4-hydroxy-2-oxochromen-3-yl)sulfanylchromen-2-one
CID 54703982
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
3-ethylsulfanyl-4-hydroxychromen-2-one
CID 86081050
(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-methyl-3-sulfanylchromen-2-one;silver;trifluoromethanethiol
CID 174933334
3-[(2,6-dichlorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 171352988
4-hydroxy-3-[[3-[(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]methyl]chromen-2-one
CID 54706563
3-benzyl-4-hydroxychromen-2-one;ethane
CID 91487265

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-sulfanylchromen-2-one?
The IUPAC name of 4-hydroxy-3-sulfanylchromen-2-one (CID 54676635) is 4-hydroxy-3-sulfanylchromen-2-one.
What is the SMILES notation for 4-hydroxy-3-sulfanylchromen-2-one?
The canonical SMILES for 4-hydroxy-3-sulfanylchromen-2-one is O=c1oc2ccccc2c(O)c1S.
What is the InChIKey of 4-hydroxy-3-sulfanylchromen-2-one?
The InChIKey is UURWRGIHEFYQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O3S/c10-7-5-3-1-2-4-6(5)12-9(11)8(7)13/h1-4,10,13H.
What are the key properties of 4-hydroxy-3-sulfanylchromen-2-one?
4-hydroxy-3-sulfanylchromen-2-one has a molecular weight of 194.21 g/mol, XLogP of 1.79, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-sulfanylchromen-2-one is sourced from PubChem (CID 54676635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).