2-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]acetic acid

C9H11NO3S — CID 82897271

IUPAC2-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCn1ccccc1=O
InChIInChI=1S/C9H11NO3S/c11-8-3-1-2-4-10(8)5-6-14-7-9(12)13/h1-4H,5-7H2,(H,12,13)
InChIKeyOYZVXBNEEHVWKP-UHFFFAOYSA-N
MW213.26 g/mol
LogP0.67
Rot. Bonds5

About 2-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]acetic acid

2-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]acetic acid (PubChem CID 82897271) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is 2-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]acetic acid
PubChem CID82897271
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name2-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCn1ccccc1=O
InChIInChI=1S/C9H11NO3S/c11-8-3-1-2-4-10(8)5-6-14-7-9(12)13/h1-4H,5-7H2,(H,12,13)
InChIKeyOYZVXBNEEHVWKP-UHFFFAOYSA-N
XLogP0.67
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-oxo-1-pyridinyl)ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]acetic acid (CID 82897271) is 2-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]acetic acid is O=C(O)CSCCn1ccccc1=O.
What is the InChIKey of 2-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]acetic acid?
The InChIKey is OYZVXBNEEHVWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c11-8-3-1-2-4-10(8)5-6-14-7-9(12)13/h1-4H,5-7H2,(H,12,13).
What are the key properties of 2-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]acetic acid?
2-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]acetic acid has a molecular weight of 213.26 g/mol, XLogP of 0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-oxo-1-pyridinyl)ethylsulfanyl]acetic acid is sourced from PubChem (CID 82897271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).