ethane;8-hydroxy-3-sulfanylchromen-2-one

C11H12O3S — CID 142599508

IUPACethane;8-hydroxy-3-sulfanylchromen-2-one
SMILESCC.O=c1oc2c(O)cccc2cc1S
InChIInChI=1S/C9H6O3S.C2H6/c10-6-3-1-2-5-4-7(13)9(11)12-8(5)6;1-2/h1-4,10,13H;1-2H3
InChIKeyFEHJIUAAJQMZBJ-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.81
Rot. Bonds

About ethane;8-hydroxy-3-sulfanylchromen-2-one

ethane;8-hydroxy-3-sulfanylchromen-2-one (PubChem CID 142599508) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is ethane;8-hydroxy-3-sulfanylchromen-2-one.

Molecular Properties

Compound Nameethane;8-hydroxy-3-sulfanylchromen-2-one
PubChem CID142599508
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Nameethane;8-hydroxy-3-sulfanylchromen-2-one
SMILESCC.O=c1oc2c(O)cccc2cc1S
InChIInChI=1S/C9H6O3S.C2H6/c10-6-3-1-2-5-4-7(13)9(11)12-8(5)6;1-2/h1-4,10,13H;1-2H3
InChIKeyFEHJIUAAJQMZBJ-UHFFFAOYSA-N
XLogP2.81
TPSA50.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.81
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

8-hydroxy-3-sulfanylchromen-2-one
CID 130034875
8-hydroxy-3-(4-methylphenyl)chromen-2-one
CID 73355033
methyl 8-hydroxy-2-oxochromene-3-carboxylate
CID 121222040
2-methyl-1-benzofuran-7-ol;piperazine
CID 174956498
2-tert-butyl-1-benzofuran-7-ol
CID 167376192
2-(1-aminoethyl)-1-benzofuran-7-ol
CID 82599376
3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfonyl-8-hydroxychromen-2-one
CID 146244714
1-hydroxy-8-methylisochromen-3-one
CID 91091746
10-sulfanyl-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-13-one
CID 146555289
3-acetyl-8-ethoxychromen-2-one
CID 3266617
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-8-hydroxychromen-2-one
CID 20904234
3-methyl-2-oxochromene-8-carbaldehyde
CID 13429634

Frequently Asked Questions

What is the IUPAC name of ethane;8-hydroxy-3-sulfanylchromen-2-one?
The IUPAC name of ethane;8-hydroxy-3-sulfanylchromen-2-one (CID 142599508) is ethane;8-hydroxy-3-sulfanylchromen-2-one.
What is the SMILES notation for ethane;8-hydroxy-3-sulfanylchromen-2-one?
The canonical SMILES for ethane;8-hydroxy-3-sulfanylchromen-2-one is CC.O=c1oc2c(O)cccc2cc1S.
What is the InChIKey of ethane;8-hydroxy-3-sulfanylchromen-2-one?
The InChIKey is FEHJIUAAJQMZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O3S.C2H6/c10-6-3-1-2-5-4-7(13)9(11)12-8(5)6;1-2/h1-4,10,13H;1-2H3.
What are the key properties of ethane;8-hydroxy-3-sulfanylchromen-2-one?
ethane;8-hydroxy-3-sulfanylchromen-2-one has a molecular weight of 224.28 g/mol, XLogP of 2.81, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;8-hydroxy-3-sulfanylchromen-2-one is sourced from PubChem (CID 142599508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).