2-chloro-5-(thiolan-2-yl)pyridine-3-carboxylic acid

C10H10ClNO2S — CID 115045123

IUPAC2-chloro-5-(thiolan-2-yl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(C2CCCS2)cnc1Cl
InChIInChI=1S/C10H10ClNO2S/c11-9-7(10(13)14)4-6(5-12-9)8-2-1-3-15-8/h4-5,8H,1-3H2,(H,13,14)
InChIKeyQOHHPLKSDTYNAU-UHFFFAOYSA-N
MW243.71 g/mol
LogP3.00
Rot. Bonds2

About 2-chloro-5-(thiolan-2-yl)pyridine-3-carboxylic acid

2-chloro-5-(thiolan-2-yl)pyridine-3-carboxylic acid (PubChem CID 115045123) has the molecular formula C10H10ClNO2S and a molecular weight of 243.71 g/mol. Its IUPAC name is 2-chloro-5-(thiolan-2-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-chloro-5-(thiolan-2-yl)pyridine-3-carboxylic acid
PubChem CID115045123
Molecular FormulaC10H10ClNO2S
Molecular Weight243.71 g/mol
Exact Mass243.01
IUPAC Name2-chloro-5-(thiolan-2-yl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(C2CCCS2)cnc1Cl
InChIInChI=1S/C10H10ClNO2S/c11-9-7(10(13)14)4-6(5-12-9)8-2-1-3-15-8/h4-5,8H,1-3H2,(H,13,14)
InChIKeyQOHHPLKSDTYNAU-UHFFFAOYSA-N
XLogP3.00
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.71
LogP ≤ 53.00
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-5-(thiolan-2-yl)pyridine-3-carboxylic acid?
The IUPAC name of 2-chloro-5-(thiolan-2-yl)pyridine-3-carboxylic acid (CID 115045123) is 2-chloro-5-(thiolan-2-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-chloro-5-(thiolan-2-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-chloro-5-(thiolan-2-yl)pyridine-3-carboxylic acid is O=C(O)c1cc(C2CCCS2)cnc1Cl.
What is the InChIKey of 2-chloro-5-(thiolan-2-yl)pyridine-3-carboxylic acid?
The InChIKey is QOHHPLKSDTYNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO2S/c11-9-7(10(13)14)4-6(5-12-9)8-2-1-3-15-8/h4-5,8H,1-3H2,(H,13,14).
What are the key properties of 2-chloro-5-(thiolan-2-yl)pyridine-3-carboxylic acid?
2-chloro-5-(thiolan-2-yl)pyridine-3-carboxylic acid has a molecular weight of 243.71 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(thiolan-2-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 115045123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).