6-(2,3-dihydroxypropylsulfanylmethyl)pyridine-2-carboxylic acid

C10H13NO4S — CID 106903570

IUPAC6-(2,3-dihydroxypropylsulfanylmethyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(CSCC(O)CO)n1
InChIInChI=1S/C10H13NO4S/c12-4-8(13)6-16-5-7-2-1-3-9(11-7)10(14)15/h1-3,8,12-13H,4-6H2,(H,14,15)
InChIKeyAGHCEZXQYAPRFI-UHFFFAOYSA-N
MW243.28 g/mol
LogP0.37
Rot. Bonds6

About 6-(2,3-dihydroxypropylsulfanylmethyl)pyridine-2-carboxylic acid

6-(2,3-dihydroxypropylsulfanylmethyl)pyridine-2-carboxylic acid (PubChem CID 106903570) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is 6-(2,3-dihydroxypropylsulfanylmethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(2,3-dihydroxypropylsulfanylmethyl)pyridine-2-carboxylic acid
PubChem CID106903570
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name6-(2,3-dihydroxypropylsulfanylmethyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(CSCC(O)CO)n1
InChIInChI=1S/C10H13NO4S/c12-4-8(13)6-16-5-7-2-1-3-9(11-7)10(14)15/h1-3,8,12-13H,4-6H2,(H,14,15)
InChIKeyAGHCEZXQYAPRFI-UHFFFAOYSA-N
XLogP0.37
TPSA90.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(6-amino-2-pyridinyl)methylsulfanyl]propane-1,2-diol
CID 79670595
6-(3-hydroxybutan-2-ylsulfanylmethyl)pyridine-2-carboxylic acid
CID 107770120
6-(hydroxymethyl)pyridine-2-carboxylic acid;hydrochloride
CID 146675255
6-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 106903489
3-[[6-(propylamino)-2-pyridinyl]methylsulfanyl]propane-1,2-diol
CID 79671978
3-(pyridin-2-ylmethylsulfanyl)propane-1,2-diol
CID 79682125
6-(2-hydroxypropyl)pyridine-2-carboxylic acid
CID 122637031
6-[(4-methoxyphenyl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 106903462
6-(1,3-thiazol-2-ylsulfanylmethyl)pyridine-2-carboxylic acid
CID 106903496
6-[(4-amino-2-bromophenyl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 106903581
6-[(4-amino-2-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 106903508
2-amino-3-[(6-chloro-2-pyridinyl)methylsulfanyl]propanoic acid
CID 79240904

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydroxypropylsulfanylmethyl)pyridine-2-carboxylic acid?
The IUPAC name of 6-(2,3-dihydroxypropylsulfanylmethyl)pyridine-2-carboxylic acid (CID 106903570) is 6-(2,3-dihydroxypropylsulfanylmethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-(2,3-dihydroxypropylsulfanylmethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 6-(2,3-dihydroxypropylsulfanylmethyl)pyridine-2-carboxylic acid is O=C(O)c1cccc(CSCC(O)CO)n1.
What is the InChIKey of 6-(2,3-dihydroxypropylsulfanylmethyl)pyridine-2-carboxylic acid?
The InChIKey is AGHCEZXQYAPRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c12-4-8(13)6-16-5-7-2-1-3-9(11-7)10(14)15/h1-3,8,12-13H,4-6H2,(H,14,15).
What are the key properties of 6-(2,3-dihydroxypropylsulfanylmethyl)pyridine-2-carboxylic acid?
6-(2,3-dihydroxypropylsulfanylmethyl)pyridine-2-carboxylic acid has a molecular weight of 243.28 g/mol, XLogP of 0.37, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydroxypropylsulfanylmethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 106903570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).