2-[(2,6-dichloro-4-pyridinyl)sulfanyl]acetyl chloride

C7H4Cl3NOS — CID 86151433

IUPAC2-[(2,6-dichloro-4-pyridinyl)sulfanyl]acetyl chloride
SMILESO=C(Cl)CSc1cc(Cl)nc(Cl)c1
InChIInChI=1S/C7H4Cl3NOS/c8-5-1-4(2-6(9)11-5)13-3-7(10)12/h1-2H,3H2
InChIKeyZVCGKUMGVRUVDO-UHFFFAOYSA-N
MW256.54 g/mol
LogP3.25
Rot. Bonds3

About 2-[(2,6-dichloro-4-pyridinyl)sulfanyl]acetyl chloride

2-[(2,6-dichloro-4-pyridinyl)sulfanyl]acetyl chloride (PubChem CID 86151433) has the molecular formula C7H4Cl3NOS and a molecular weight of 256.54 g/mol. Its IUPAC name is 2-[(2,6-dichloro-4-pyridinyl)sulfanyl]acetyl chloride.

Molecular Properties

Compound Name2-[(2,6-dichloro-4-pyridinyl)sulfanyl]acetyl chloride
PubChem CID86151433
Molecular FormulaC7H4Cl3NOS
Molecular Weight256.54 g/mol
Exact Mass254.91
IUPAC Name2-[(2,6-dichloro-4-pyridinyl)sulfanyl]acetyl chloride
SMILESO=C(Cl)CSc1cc(Cl)nc(Cl)c1
InChIInChI=1S/C7H4Cl3NOS/c8-5-1-4(2-6(9)11-5)13-3-7(10)12/h1-2H,3H2
InChIKeyZVCGKUMGVRUVDO-UHFFFAOYSA-N
XLogP3.25
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.54
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichloro-4-pyridinyl)sulfanyl]acetyl chloride?
The IUPAC name of 2-[(2,6-dichloro-4-pyridinyl)sulfanyl]acetyl chloride (CID 86151433) is 2-[(2,6-dichloro-4-pyridinyl)sulfanyl]acetyl chloride.
What is the SMILES notation for 2-[(2,6-dichloro-4-pyridinyl)sulfanyl]acetyl chloride?
The canonical SMILES for 2-[(2,6-dichloro-4-pyridinyl)sulfanyl]acetyl chloride is O=C(Cl)CSc1cc(Cl)nc(Cl)c1.
What is the InChIKey of 2-[(2,6-dichloro-4-pyridinyl)sulfanyl]acetyl chloride?
The InChIKey is ZVCGKUMGVRUVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Cl3NOS/c8-5-1-4(2-6(9)11-5)13-3-7(10)12/h1-2H,3H2.
What are the key properties of 2-[(2,6-dichloro-4-pyridinyl)sulfanyl]acetyl chloride?
2-[(2,6-dichloro-4-pyridinyl)sulfanyl]acetyl chloride has a molecular weight of 256.54 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichloro-4-pyridinyl)sulfanyl]acetyl chloride is sourced from PubChem (CID 86151433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).