2-[(3-chlorophenyl)methylsulfanyl]pyridine-3-carboxylic acid

C13H10ClNO2S — CID 4136404

IUPAC2-[(3-chlorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1SCc1cccc(Cl)c1
InChIInChI=1S/C13H10ClNO2S/c14-10-4-1-3-9(7-10)8-18-12-11(13(16)17)5-2-6-15-12/h1-7H,8H2,(H,16,17)
InChIKeyONBMZOJNFAGKFT-UHFFFAOYSA-N
MW279.75 g/mol
LogP3.73
Rot. Bonds4

About 2-[(3-chlorophenyl)methylsulfanyl]pyridine-3-carboxylic acid

2-[(3-chlorophenyl)methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 4136404) has the molecular formula C13H10ClNO2S and a molecular weight of 279.75 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
PubChem CID4136404
Molecular FormulaC13H10ClNO2S
Molecular Weight279.75 g/mol
Exact Mass279.01
IUPAC Name2-[(3-chlorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1SCc1cccc(Cl)c1
InChIInChI=1S/C13H10ClNO2S/c14-10-4-1-3-9(7-10)8-18-12-11(13(16)17)5-2-6-15-12/h1-7H,8H2,(H,16,17)
InChIKeyONBMZOJNFAGKFT-UHFFFAOYSA-N
XLogP3.73
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.75
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]pyridine-3-carboxylic acid (CID 4136404) is 2-[(3-chlorophenyl)methylsulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]pyridine-3-carboxylic acid is O=C(O)c1cccnc1SCc1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanyl]pyridine-3-carboxylic acid?
The InChIKey is ONBMZOJNFAGKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO2S/c14-10-4-1-3-9(7-10)8-18-12-11(13(16)17)5-2-6-15-12/h1-7H,8H2,(H,16,17).
What are the key properties of 2-[(3-chlorophenyl)methylsulfanyl]pyridine-3-carboxylic acid?
2-[(3-chlorophenyl)methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 279.75 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 4136404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).