2-chloro-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-3-carboxylic acid

C9H8ClNO2S — CID 82618974

IUPAC2-chloro-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-3-carboxylic acid
SMILESO=C(O)c1cc2c(nc1Cl)CCSC2
InChIInChI=1S/C9H8ClNO2S/c10-8-6(9(12)13)3-5-4-14-2-1-7(5)11-8/h3H,1-2,4H2,(H,12,13)
InChIKeyQMLXSZLMLMLQQK-UHFFFAOYSA-N
MW229.69 g/mol
LogP2.22
Rot. Bonds1

About 2-chloro-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-3-carboxylic acid

2-chloro-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-3-carboxylic acid (PubChem CID 82618974) has the molecular formula C9H8ClNO2S and a molecular weight of 229.69 g/mol. Its IUPAC name is 2-chloro-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-chloro-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-3-carboxylic acid
PubChem CID82618974
Molecular FormulaC9H8ClNO2S
Molecular Weight229.69 g/mol
Exact Mass229.00
IUPAC Name2-chloro-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-3-carboxylic acid
SMILESO=C(O)c1cc2c(nc1Cl)CCSC2
InChIInChI=1S/C9H8ClNO2S/c10-8-6(9(12)13)3-5-4-14-2-1-7(5)11-8/h3H,1-2,4H2,(H,12,13)
InChIKeyQMLXSZLMLMLQQK-UHFFFAOYSA-N
XLogP2.22
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.69
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-3-carboxylic acid?
The IUPAC name of 2-chloro-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-3-carboxylic acid (CID 82618974) is 2-chloro-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-chloro-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-3-carboxylic acid?
The canonical SMILES for 2-chloro-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-3-carboxylic acid is O=C(O)c1cc2c(nc1Cl)CCSC2.
What is the InChIKey of 2-chloro-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-3-carboxylic acid?
The InChIKey is QMLXSZLMLMLQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO2S/c10-8-6(9(12)13)3-5-4-14-2-1-7(5)11-8/h3H,1-2,4H2,(H,12,13).
What are the key properties of 2-chloro-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-3-carboxylic acid?
2-chloro-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-3-carboxylic acid has a molecular weight of 229.69 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 82618974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).