2-(pyridin-2-ylmethylsulfanyl)acetic acid

C8H9NO2S — CID 14625134

IUPAC2-(pyridin-2-ylmethylsulfanyl)acetic acid
SMILESO=C(O)CSCc1ccccn1
InChIInChI=1S/C8H9NO2S/c10-8(11)6-12-5-7-3-1-2-4-9-7/h1-4H,5-6H2,(H,10,11)
InChIKeyHKUYJDRVSFQORH-UHFFFAOYSA-N
MW183.23 g/mol
LogP1.40
Rot. Bonds4

About 2-(pyridin-2-ylmethylsulfanyl)acetic acid

2-(pyridin-2-ylmethylsulfanyl)acetic acid (PubChem CID 14625134) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is 2-(pyridin-2-ylmethylsulfanyl)acetic acid.

Molecular Properties

Compound Name2-(pyridin-2-ylmethylsulfanyl)acetic acid
PubChem CID14625134
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC Name2-(pyridin-2-ylmethylsulfanyl)acetic acid
SMILESO=C(O)CSCc1ccccn1
InChIInChI=1S/C8H9NO2S/c10-8(11)6-12-5-7-3-1-2-4-9-7/h1-4H,5-6H2,(H,10,11)
InChIKeyHKUYJDRVSFQORH-UHFFFAOYSA-N
XLogP1.40
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-2-ylmethylsulfanyl)acetic acid?
The IUPAC name of 2-(pyridin-2-ylmethylsulfanyl)acetic acid (CID 14625134) is 2-(pyridin-2-ylmethylsulfanyl)acetic acid.
What is the SMILES notation for 2-(pyridin-2-ylmethylsulfanyl)acetic acid?
The canonical SMILES for 2-(pyridin-2-ylmethylsulfanyl)acetic acid is O=C(O)CSCc1ccccn1.
What is the InChIKey of 2-(pyridin-2-ylmethylsulfanyl)acetic acid?
The InChIKey is HKUYJDRVSFQORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S/c10-8(11)6-12-5-7-3-1-2-4-9-7/h1-4H,5-6H2,(H,10,11).
What are the key properties of 2-(pyridin-2-ylmethylsulfanyl)acetic acid?
2-(pyridin-2-ylmethylsulfanyl)acetic acid has a molecular weight of 183.23 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-2-ylmethylsulfanyl)acetic acid is sourced from PubChem (CID 14625134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).