2-[(2-chloro-3-pyridinyl)sulfanyl]acetic acid

C7H6ClNO2S — CID 902026

IUPAC2-[(2-chloro-3-pyridinyl)sulfanyl]acetic acid
SMILESO=C(O)CSc1cccnc1Cl
InChIInChI=1S/C7H6ClNO2S/c8-7-5(2-1-3-9-7)12-4-6(10)11/h1-3H,4H2,(H,10,11)
InChIKeyREAJFILEULHKNI-UHFFFAOYSA-N
MW203.65 g/mol
LogP1.91
Rot. Bonds3

About 2-[(2-chloro-3-pyridinyl)sulfanyl]acetic acid

2-[(2-chloro-3-pyridinyl)sulfanyl]acetic acid (PubChem CID 902026) has the molecular formula C7H6ClNO2S and a molecular weight of 203.65 g/mol. Its IUPAC name is 2-[(2-chloro-3-pyridinyl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(2-chloro-3-pyridinyl)sulfanyl]acetic acid
PubChem CID902026
Molecular FormulaC7H6ClNO2S
Molecular Weight203.65 g/mol
Exact Mass202.98
IUPAC Name2-[(2-chloro-3-pyridinyl)sulfanyl]acetic acid
SMILESO=C(O)CSc1cccnc1Cl
InChIInChI=1S/C7H6ClNO2S/c8-7-5(2-1-3-9-7)12-4-6(10)11/h1-3H,4H2,(H,10,11)
InChIKeyREAJFILEULHKNI-UHFFFAOYSA-N
XLogP1.91
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.65
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-3-pyridinyl)sulfanyl]acetic acid?
The IUPAC name of 2-[(2-chloro-3-pyridinyl)sulfanyl]acetic acid (CID 902026) is 2-[(2-chloro-3-pyridinyl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(2-chloro-3-pyridinyl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(2-chloro-3-pyridinyl)sulfanyl]acetic acid is O=C(O)CSc1cccnc1Cl.
What is the InChIKey of 2-[(2-chloro-3-pyridinyl)sulfanyl]acetic acid?
The InChIKey is REAJFILEULHKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNO2S/c8-7-5(2-1-3-9-7)12-4-6(10)11/h1-3H,4H2,(H,10,11).
What are the key properties of 2-[(2-chloro-3-pyridinyl)sulfanyl]acetic acid?
2-[(2-chloro-3-pyridinyl)sulfanyl]acetic acid has a molecular weight of 203.65 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-3-pyridinyl)sulfanyl]acetic acid is sourced from PubChem (CID 902026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).