6-(pyridin-3-ylmethylsulfanyl)pyridine-3-carboxylic acid

C12H10N2O2S — CID 61299527

IUPAC6-(pyridin-3-ylmethylsulfanyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(SCc2cccnc2)nc1
InChIInChI=1S/C12H10N2O2S/c15-12(16)10-3-4-11(14-7-10)17-8-9-2-1-5-13-6-9/h1-7H,8H2,(H,15,16)
InChIKeyVCHZHISIXGSOFV-UHFFFAOYSA-N
MW246.29 g/mol
LogP2.47
Rot. Bonds4

About 6-(pyridin-3-ylmethylsulfanyl)pyridine-3-carboxylic acid

6-(pyridin-3-ylmethylsulfanyl)pyridine-3-carboxylic acid (PubChem CID 61299527) has the molecular formula C12H10N2O2S and a molecular weight of 246.29 g/mol. Its IUPAC name is 6-(pyridin-3-ylmethylsulfanyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(pyridin-3-ylmethylsulfanyl)pyridine-3-carboxylic acid
PubChem CID61299527
Molecular FormulaC12H10N2O2S
Molecular Weight246.29 g/mol
Exact Mass246.05
IUPAC Name6-(pyridin-3-ylmethylsulfanyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(SCc2cccnc2)nc1
InChIInChI=1S/C12H10N2O2S/c15-12(16)10-3-4-11(14-7-10)17-8-9-2-1-5-13-6-9/h1-7H,8H2,(H,15,16)
InChIKeyVCHZHISIXGSOFV-UHFFFAOYSA-N
XLogP2.47
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(2-chloro-4-pyridinyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 62469621
(6-benzylsulfanyl-3-pyridinyl)-phenylmethanone
CID 102546721
6-[(2,6-difluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 114929992
6-(pyridin-3-ylmethoxymethyl)pyridine-3-carboxylic acid
CID 83214712
6-[(2,3-difluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 61304812
2-(2-pyridin-3-ylethylsulfanyl)pyridine-3-carboxylic acid
CID 63265060
6-(pyridin-3-ylmethylsulfamoyl)pyridine-3-carboxylic acid
CID 63872025
6-but-2-enylsulfanylpyridine-3-carboxylic acid
CID 61305104
6-(1,3-benzoxazol-2-ylmethylsulfanyl)pyridine-3-carboxylic acid
CID 61304753
6-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]pyridine-3-carboxylic acid
CID 80611840
6-[(1-methylpyrazol-3-yl)methylsulfanyl]pyridine-3-carboxylic acid
CID 82865808
6-(2-pyrazol-1-ylethylsulfanyl)pyridine-3-carboxylic acid
CID 54961724

Frequently Asked Questions

What is the IUPAC name of 6-(pyridin-3-ylmethylsulfanyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-(pyridin-3-ylmethylsulfanyl)pyridine-3-carboxylic acid (CID 61299527) is 6-(pyridin-3-ylmethylsulfanyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(pyridin-3-ylmethylsulfanyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-(pyridin-3-ylmethylsulfanyl)pyridine-3-carboxylic acid is O=C(O)c1ccc(SCc2cccnc2)nc1.
What is the InChIKey of 6-(pyridin-3-ylmethylsulfanyl)pyridine-3-carboxylic acid?
The InChIKey is VCHZHISIXGSOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S/c15-12(16)10-3-4-11(14-7-10)17-8-9-2-1-5-13-6-9/h1-7H,8H2,(H,15,16).
What are the key properties of 6-(pyridin-3-ylmethylsulfanyl)pyridine-3-carboxylic acid?
6-(pyridin-3-ylmethylsulfanyl)pyridine-3-carboxylic acid has a molecular weight of 246.29 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(pyridin-3-ylmethylsulfanyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 61299527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).