2-(2-pyridin-2-ylethylsulfanyl)acetic acid

C9H11NO2S — CID 2058390

IUPAC2-(2-pyridin-2-ylethylsulfanyl)acetic acid
SMILESO=C(O)CSCCc1ccccn1
InChIInChI=1S/C9H11NO2S/c11-9(12)7-13-6-4-8-3-1-2-5-10-8/h1-3,5H,4,6-7H2,(H,11,12)
InChIKeyAXZGRWHZPFHEOQ-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.44
Rot. Bonds5

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

2-(2-pyridin-2-ylethylsulfanyl)acetic acid (PubChem CID 2058390) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 2-(2-pyridin-2-ylethylsulfanyl)acetic acid.

Molecular Properties

Compound Name2-(2-pyridin-2-ylethylsulfanyl)acetic acid
PubChem CID2058390
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name2-(2-pyridin-2-ylethylsulfanyl)acetic acid
SMILESO=C(O)CSCCc1ccccn1
InChIInChI=1S/C9H11NO2S/c11-9(12)7-13-6-4-8-3-1-2-5-10-8/h1-3,5H,4,6-7H2,(H,11,12)
InChIKeyAXZGRWHZPFHEOQ-UHFFFAOYSA-N
XLogP1.44
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-pyridin-2-ylethylsulfanyl)acetic acid?
The IUPAC name of 2-(2-pyridin-2-ylethylsulfanyl)acetic acid (CID 2058390) is 2-(2-pyridin-2-ylethylsulfanyl)acetic acid.
What is the SMILES notation for 2-(2-pyridin-2-ylethylsulfanyl)acetic acid?
The canonical SMILES for 2-(2-pyridin-2-ylethylsulfanyl)acetic acid is O=C(O)CSCCc1ccccn1.
What is the InChIKey of 2-(2-pyridin-2-ylethylsulfanyl)acetic acid?
The InChIKey is AXZGRWHZPFHEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c11-9(12)7-13-6-4-8-3-1-2-5-10-8/h1-3,5H,4,6-7H2,(H,11,12).
What are the key properties of 2-(2-pyridin-2-ylethylsulfanyl)acetic acid?
2-(2-pyridin-2-ylethylsulfanyl)acetic acid has a molecular weight of 197.26 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyridin-2-ylethylsulfanyl)acetic acid is sourced from PubChem (CID 2058390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).