S-ethyl 3,6-dichloropyridine-2-carbothioate

C8H7Cl2NOS — CID 129088410

IUPACS-ethyl 3,6-dichloropyridine-2-carbothioate
SMILESCCSC(=O)c1nc(Cl)ccc1Cl
InChIInChI=1S/C8H7Cl2NOS/c1-2-13-8(12)7-5(9)3-4-6(10)11-7/h3-4H,2H2,1H3
InChIKeyIOOSMHGZQCRGHN-UHFFFAOYSA-N
MW236.12 g/mol
LogP3.28
Rot. Bonds2

About S-ethyl 3,6-dichloropyridine-2-carbothioate

S-ethyl 3,6-dichloropyridine-2-carbothioate (PubChem CID 129088410) has the molecular formula C8H7Cl2NOS and a molecular weight of 236.12 g/mol. Its IUPAC name is S-ethyl 3,6-dichloropyridine-2-carbothioate.

Molecular Properties

Compound NameS-ethyl 3,6-dichloropyridine-2-carbothioate
PubChem CID129088410
Molecular FormulaC8H7Cl2NOS
Molecular Weight236.12 g/mol
Exact Mass234.96
IUPAC NameS-ethyl 3,6-dichloropyridine-2-carbothioate
SMILESCCSC(=O)c1nc(Cl)ccc1Cl
InChIInChI=1S/C8H7Cl2NOS/c1-2-13-8(12)7-5(9)3-4-6(10)11-7/h3-4H,2H2,1H3
InChIKeyIOOSMHGZQCRGHN-UHFFFAOYSA-N
XLogP3.28
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.12
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-ethyl 3,6-dichloropyridine-2-carbothioate?
The IUPAC name of S-ethyl 3,6-dichloropyridine-2-carbothioate (CID 129088410) is S-ethyl 3,6-dichloropyridine-2-carbothioate.
What is the SMILES notation for S-ethyl 3,6-dichloropyridine-2-carbothioate?
The canonical SMILES for S-ethyl 3,6-dichloropyridine-2-carbothioate is CCSC(=O)c1nc(Cl)ccc1Cl.
What is the InChIKey of S-ethyl 3,6-dichloropyridine-2-carbothioate?
The InChIKey is IOOSMHGZQCRGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl2NOS/c1-2-13-8(12)7-5(9)3-4-6(10)11-7/h3-4H,2H2,1H3.
What are the key properties of S-ethyl 3,6-dichloropyridine-2-carbothioate?
S-ethyl 3,6-dichloropyridine-2-carbothioate has a molecular weight of 236.12 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 3,6-dichloropyridine-2-carbothioate is sourced from PubChem (CID 129088410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).