2-(chloromethyl)thiochromeno[2,3-b]pyridin-5-one

C13H8ClNOS — CID 59865592

IUPAC2-(chloromethyl)thiochromeno[2,3-b]pyridin-5-one
SMILESO=c1c2ccccc2sc2nc(CCl)ccc12
InChIInChI=1S/C13H8ClNOS/c14-7-8-5-6-10-12(16)9-3-1-2-4-11(9)17-13(10)15-8/h1-6H,7H2
InChIKeyMGJQETZYGGWIFG-UHFFFAOYSA-N
MW261.73 g/mol
LogP3.55
Rot. Bonds1

About 2-(chloromethyl)thiochromeno[2,3-b]pyridin-5-one

2-(chloromethyl)thiochromeno[2,3-b]pyridin-5-one (PubChem CID 59865592) has the molecular formula C13H8ClNOS and a molecular weight of 261.73 g/mol. Its IUPAC name is 2-(chloromethyl)thiochromeno[2,3-b]pyridin-5-one.

Molecular Properties

Compound Name2-(chloromethyl)thiochromeno[2,3-b]pyridin-5-one
PubChem CID59865592
Molecular FormulaC13H8ClNOS
Molecular Weight261.73 g/mol
Exact Mass261.00
IUPAC Name2-(chloromethyl)thiochromeno[2,3-b]pyridin-5-one
SMILESO=c1c2ccccc2sc2nc(CCl)ccc12
InChIInChI=1S/C13H8ClNOS/c14-7-8-5-6-10-12(16)9-3-1-2-4-11(9)17-13(10)15-8/h1-6H,7H2
InChIKeyMGJQETZYGGWIFG-UHFFFAOYSA-N
XLogP3.55
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.73
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)thiochromeno[2,3-b]pyridin-5-one?
The IUPAC name of 2-(chloromethyl)thiochromeno[2,3-b]pyridin-5-one (CID 59865592) is 2-(chloromethyl)thiochromeno[2,3-b]pyridin-5-one.
What is the SMILES notation for 2-(chloromethyl)thiochromeno[2,3-b]pyridin-5-one?
The canonical SMILES for 2-(chloromethyl)thiochromeno[2,3-b]pyridin-5-one is O=c1c2ccccc2sc2nc(CCl)ccc12.
What is the InChIKey of 2-(chloromethyl)thiochromeno[2,3-b]pyridin-5-one?
The InChIKey is MGJQETZYGGWIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNOS/c14-7-8-5-6-10-12(16)9-3-1-2-4-11(9)17-13(10)15-8/h1-6H,7H2.
What are the key properties of 2-(chloromethyl)thiochromeno[2,3-b]pyridin-5-one?
2-(chloromethyl)thiochromeno[2,3-b]pyridin-5-one has a molecular weight of 261.73 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)thiochromeno[2,3-b]pyridin-5-one is sourced from PubChem (CID 59865592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).