7-hydroxy-8-methyl-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]chromen-2-one

C16H13NO4S — CID 8605334

IUPAC7-hydroxy-8-methyl-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]chromen-2-one
SMILESCc1c(O)ccc2c(CSc3cccc[n+]3[O-])cc(=O)oc12
InChIInChI=1S/C16H13NO4S/c1-10-13(18)6-5-12-11(8-15(19)21-16(10)12)9-22-14-4-2-3-7-17(14)20/h2-8,18H,9H2,1H3
InChIKeyZCOXUAONKBATFV-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.73
Rot. Bonds3

About 7-hydroxy-8-methyl-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]chromen-2-one

7-hydroxy-8-methyl-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]chromen-2-one (PubChem CID 8605334) has the molecular formula C16H13NO4S and a molecular weight of 315.35 g/mol. Its IUPAC name is 7-hydroxy-8-methyl-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]chromen-2-one.

Molecular Properties

Compound Name7-hydroxy-8-methyl-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]chromen-2-one
PubChem CID8605334
Molecular FormulaC16H13NO4S
Molecular Weight315.35 g/mol
Exact Mass315.06
IUPAC Name7-hydroxy-8-methyl-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]chromen-2-one
SMILESCc1c(O)ccc2c(CSc3cccc[n+]3[O-])cc(=O)oc12
InChIInChI=1S/C16H13NO4S/c1-10-13(18)6-5-12-11(8-15(19)21-16(10)12)9-22-14-4-2-3-7-17(14)20/h2-8,18H,9H2,1H3
InChIKeyZCOXUAONKBATFV-UHFFFAOYSA-N
XLogP2.73
TPSA77.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-8-methyl-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]chromen-2-one?
The IUPAC name of 7-hydroxy-8-methyl-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]chromen-2-one (CID 8605334) is 7-hydroxy-8-methyl-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]chromen-2-one.
What is the SMILES notation for 7-hydroxy-8-methyl-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]chromen-2-one?
The canonical SMILES for 7-hydroxy-8-methyl-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]chromen-2-one is Cc1c(O)ccc2c(CSc3cccc[n+]3[O-])cc(=O)oc12.
What is the InChIKey of 7-hydroxy-8-methyl-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]chromen-2-one?
The InChIKey is ZCOXUAONKBATFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4S/c1-10-13(18)6-5-12-11(8-15(19)21-16(10)12)9-22-14-4-2-3-7-17(14)20/h2-8,18H,9H2,1H3.
What are the key properties of 7-hydroxy-8-methyl-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]chromen-2-one?
7-hydroxy-8-methyl-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]chromen-2-one has a molecular weight of 315.35 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-8-methyl-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]chromen-2-one is sourced from PubChem (CID 8605334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).