6-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]pyridine-3-carboxylic acid

C14H13NO3S — CID 113374082

IUPAC6-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(CSc2ccc(CO)cc2)nc1
InChIInChI=1S/C14H13NO3S/c16-8-10-1-5-13(6-2-10)19-9-12-4-3-11(7-15-12)14(17)18/h1-7,16H,8-9H2,(H,17,18)
InChIKeyYTHUTKWXXHVDTE-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.56
Rot. Bonds5

About 6-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]pyridine-3-carboxylic acid

6-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]pyridine-3-carboxylic acid (PubChem CID 113374082) has the molecular formula C14H13NO3S and a molecular weight of 275.33 g/mol. Its IUPAC name is 6-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]pyridine-3-carboxylic acid
PubChem CID113374082
Molecular FormulaC14H13NO3S
Molecular Weight275.33 g/mol
Exact Mass275.06
IUPAC Name6-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(CSc2ccc(CO)cc2)nc1
InChIInChI=1S/C14H13NO3S/c16-8-10-1-5-13(6-2-10)19-9-12-4-3-11(7-15-12)14(17)18/h1-7,16H,8-9H2,(H,17,18)
InChIKeyYTHUTKWXXHVDTE-UHFFFAOYSA-N
XLogP2.56
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]pyridine-3-carboxylic acid (CID 113374082) is 6-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]pyridine-3-carboxylic acid is O=C(O)c1ccc(CSc2ccc(CO)cc2)nc1.
What is the InChIKey of 6-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]pyridine-3-carboxylic acid?
The InChIKey is YTHUTKWXXHVDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S/c16-8-10-1-5-13(6-2-10)19-9-12-4-3-11(7-15-12)14(17)18/h1-7,16H,8-9H2,(H,17,18).
What are the key properties of 6-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]pyridine-3-carboxylic acid?
6-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]pyridine-3-carboxylic acid has a molecular weight of 275.33 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 113374082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).