2-oxidooxy-2-oxoisothiochromen-6-ol

C9H7O4S- — CID 59025197

IUPAC2-oxidooxy-2-oxoisothiochromen-6-ol
SMILESO=S1(O[O-])=Cc2ccc(O)cc2C=C1
InChIInChI=1S/C9H8O4S/c10-9-2-1-8-6-14(12,13-11)4-3-7(8)5-9/h1-6,10-11H/p-1
InChIKeyCEYYZBPWTFHATC-UHFFFAOYSA-M
MW211.22 g/mol
LogP0.02
Rot. Bonds1

About 2-oxidooxy-2-oxoisothiochromen-6-ol

2-oxidooxy-2-oxoisothiochromen-6-ol (PubChem CID 59025197) has the molecular formula C9H7O4S- and a molecular weight of 211.22 g/mol. Its IUPAC name is 2-oxidooxy-2-oxoisothiochromen-6-ol.

Molecular Properties

Compound Name2-oxidooxy-2-oxoisothiochromen-6-ol
PubChem CID59025197
Molecular FormulaC9H7O4S-
Molecular Weight211.22 g/mol
Exact Mass211.01
IUPAC Name2-oxidooxy-2-oxoisothiochromen-6-ol
SMILESO=S1(O[O-])=Cc2ccc(O)cc2C=C1
InChIInChI=1S/C9H8O4S/c10-9-2-1-8-6-14(12,13-11)4-3-7(8)5-9/h1-6,10-11H/p-1
InChIKeyCEYYZBPWTFHATC-UHFFFAOYSA-M
XLogP0.02
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxidooxy-2-oxoisothiochromen-6-ol?
The IUPAC name of 2-oxidooxy-2-oxoisothiochromen-6-ol (CID 59025197) is 2-oxidooxy-2-oxoisothiochromen-6-ol.
What is the SMILES notation for 2-oxidooxy-2-oxoisothiochromen-6-ol?
The canonical SMILES for 2-oxidooxy-2-oxoisothiochromen-6-ol is O=S1(O[O-])=Cc2ccc(O)cc2C=C1.
What is the InChIKey of 2-oxidooxy-2-oxoisothiochromen-6-ol?
The InChIKey is CEYYZBPWTFHATC-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8O4S/c10-9-2-1-8-6-14(12,13-11)4-3-7(8)5-9/h1-6,10-11H/p-1.
What are the key properties of 2-oxidooxy-2-oxoisothiochromen-6-ol?
2-oxidooxy-2-oxoisothiochromen-6-ol has a molecular weight of 211.22 g/mol, XLogP of 0.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxidooxy-2-oxoisothiochromen-6-ol is sourced from PubChem (CID 59025197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).