3-hydroxysulfanyl-2,3-dihydrochromen-4-one

C9H8O3S — CID 57186431

IUPAC3-hydroxysulfanyl-2,3-dihydrochromen-4-one
SMILESO=C1c2ccccc2OCC1SO
InChIInChI=1S/C9H8O3S/c10-9-6-3-1-2-4-7(6)12-5-8(9)13-11/h1-4,8,11H,5H2
InChIKeyRMUXFPWGHFLNEF-UHFFFAOYSA-N
MW196.23 g/mol
LogP1.84
Rot. Bonds1

About 3-hydroxysulfanyl-2,3-dihydrochromen-4-one

3-hydroxysulfanyl-2,3-dihydrochromen-4-one (PubChem CID 57186431) has the molecular formula C9H8O3S and a molecular weight of 196.23 g/mol. Its IUPAC name is 3-hydroxysulfanyl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name3-hydroxysulfanyl-2,3-dihydrochromen-4-one
PubChem CID57186431
Molecular FormulaC9H8O3S
Molecular Weight196.23 g/mol
Exact Mass196.02
IUPAC Name3-hydroxysulfanyl-2,3-dihydrochromen-4-one
SMILESO=C1c2ccccc2OCC1SO
InChIInChI=1S/C9H8O3S/c10-9-6-3-1-2-4-7(6)12-5-8(9)13-11/h1-4,8,11H,5H2
InChIKeyRMUXFPWGHFLNEF-UHFFFAOYSA-N
XLogP1.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-2,3-dihydrochromene-3-carboxylic acid
CID 68674763
(3S)-3-phenyl-2,3-dihydrochromen-4-one
CID 6928388
3-cyclopropyl-2,3-dihydrochromen-4-one
CID 69056913
dimethyl-(4-oxo-2,3-dihydrochromen-3-yl)sulfanium
CID 22974592
3-[2-(4-oxo-2,3-dihydrochromen-3-yl)-1,2-diphenylethyl]-2,3-dihydrochromen-4-one
CID 14435077
S-ethyl 2-(4-oxo-2,3-dihydrochromen-3-yl)ethanethioate
CID 135006550
1-(4-oxo-2,3-dihydrochromen-3-yl)butane-1,2-dione
CID 56993731
3-(3-oxobutyl)-2,3-dihydrochromen-4-one
CID 23465810
(3R)-3-(2-fluorophenyl)-2,3-dihydrochromen-4-one
CID 124528047
(3S)-3-prop-2-enyl-2,3-dihydrochromen-4-one
CID 177402596
dimethyl-[[(3S)-4-oxo-2,3-dihydrochromen-3-yl]methyl]azanium
CID 7210424
(12R)-12-hydroxy-12H-benzo[d][1,3]benzodioxonin-13-one
CID 129388564

Frequently Asked Questions

What is the IUPAC name of 3-hydroxysulfanyl-2,3-dihydrochromen-4-one?
The IUPAC name of 3-hydroxysulfanyl-2,3-dihydrochromen-4-one (CID 57186431) is 3-hydroxysulfanyl-2,3-dihydrochromen-4-one.
What is the SMILES notation for 3-hydroxysulfanyl-2,3-dihydrochromen-4-one?
The canonical SMILES for 3-hydroxysulfanyl-2,3-dihydrochromen-4-one is O=C1c2ccccc2OCC1SO.
What is the InChIKey of 3-hydroxysulfanyl-2,3-dihydrochromen-4-one?
The InChIKey is RMUXFPWGHFLNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3S/c10-9-6-3-1-2-4-7(6)12-5-8(9)13-11/h1-4,8,11H,5H2.
What are the key properties of 3-hydroxysulfanyl-2,3-dihydrochromen-4-one?
3-hydroxysulfanyl-2,3-dihydrochromen-4-one has a molecular weight of 196.23 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxysulfanyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 57186431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).