3-hydroxyimino-6-methylthiochromen-4-one

C10H9NO2S — CID 71396002

IUPAC3-hydroxyimino-6-methylthiochromen-4-one
SMILESCc1ccc2c(c1)C(=O)C(=NO)CS2
InChIInChI=1S/C10H9NO2S/c1-6-2-3-9-7(4-6)10(12)8(11-13)5-14-9/h2-4,13H,5H2,1H3
InChIKeyOKHAZWGWNKDJOJ-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.11
Rot. Bonds

About 3-hydroxyimino-6-methylthiochromen-4-one

3-hydroxyimino-6-methylthiochromen-4-one (PubChem CID 71396002) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is 3-hydroxyimino-6-methylthiochromen-4-one.

Molecular Properties

Compound Name3-hydroxyimino-6-methylthiochromen-4-one
PubChem CID71396002
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Name3-hydroxyimino-6-methylthiochromen-4-one
SMILESCc1ccc2c(c1)C(=O)C(=NO)CS2
InChIInChI=1S/C10H9NO2S/c1-6-2-3-9-7(4-6)10(12)8(11-13)5-14-9/h2-4,13H,5H2,1H3
InChIKeyOKHAZWGWNKDJOJ-UHFFFAOYSA-N
XLogP2.11
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxyimino-6-methylthiochromen-4-one?
The IUPAC name of 3-hydroxyimino-6-methylthiochromen-4-one (CID 71396002) is 3-hydroxyimino-6-methylthiochromen-4-one.
What is the SMILES notation for 3-hydroxyimino-6-methylthiochromen-4-one?
The canonical SMILES for 3-hydroxyimino-6-methylthiochromen-4-one is Cc1ccc2c(c1)C(=O)C(=NO)CS2.
What is the InChIKey of 3-hydroxyimino-6-methylthiochromen-4-one?
The InChIKey is OKHAZWGWNKDJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c1-6-2-3-9-7(4-6)10(12)8(11-13)5-14-9/h2-4,13H,5H2,1H3.
What are the key properties of 3-hydroxyimino-6-methylthiochromen-4-one?
3-hydroxyimino-6-methylthiochromen-4-one has a molecular weight of 207.25 g/mol, XLogP of 2.11, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxyimino-6-methylthiochromen-4-one is sourced from PubChem (CID 71396002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).