O-ethyl (6-chloro-2-pyridinyl)methylsulfanylmethanethioate

C9H10ClNOS2 — CID 102477264

IUPACO-ethyl (6-chloro-2-pyridinyl)methylsulfanylmethanethioate
SMILESCCOC(=S)SCc1cccc(Cl)n1
InChIInChI=1S/C9H10ClNOS2/c1-2-12-9(13)14-6-7-4-3-5-8(10)11-7/h3-5H,2,6H2,1H3
InChIKeyPMRBIRNKUGQHKQ-UHFFFAOYSA-N
MW247.77 g/mol
LogP3.29
Rot. Bonds3

About O-ethyl (6-chloro-2-pyridinyl)methylsulfanylmethanethioate

O-ethyl (6-chloro-2-pyridinyl)methylsulfanylmethanethioate (PubChem CID 102477264) has the molecular formula C9H10ClNOS2 and a molecular weight of 247.77 g/mol. Its IUPAC name is O-ethyl (6-chloro-2-pyridinyl)methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl (6-chloro-2-pyridinyl)methylsulfanylmethanethioate
PubChem CID102477264
Molecular FormulaC9H10ClNOS2
Molecular Weight247.77 g/mol
Exact Mass246.99
IUPAC NameO-ethyl (6-chloro-2-pyridinyl)methylsulfanylmethanethioate
SMILESCCOC(=S)SCc1cccc(Cl)n1
InChIInChI=1S/C9H10ClNOS2/c1-2-12-9(13)14-6-7-4-3-5-8(10)11-7/h3-5H,2,6H2,1H3
InChIKeyPMRBIRNKUGQHKQ-UHFFFAOYSA-N
XLogP3.29
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.77
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-ethyl (6-chloro-2-pyridinyl)methylsulfanylmethanethioate?
The IUPAC name of O-ethyl (6-chloro-2-pyridinyl)methylsulfanylmethanethioate (CID 102477264) is O-ethyl (6-chloro-2-pyridinyl)methylsulfanylmethanethioate.
What is the SMILES notation for O-ethyl (6-chloro-2-pyridinyl)methylsulfanylmethanethioate?
The canonical SMILES for O-ethyl (6-chloro-2-pyridinyl)methylsulfanylmethanethioate is CCOC(=S)SCc1cccc(Cl)n1.
What is the InChIKey of O-ethyl (6-chloro-2-pyridinyl)methylsulfanylmethanethioate?
The InChIKey is PMRBIRNKUGQHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNOS2/c1-2-12-9(13)14-6-7-4-3-5-8(10)11-7/h3-5H,2,6H2,1H3.
What are the key properties of O-ethyl (6-chloro-2-pyridinyl)methylsulfanylmethanethioate?
O-ethyl (6-chloro-2-pyridinyl)methylsulfanylmethanethioate has a molecular weight of 247.77 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl (6-chloro-2-pyridinyl)methylsulfanylmethanethioate is sourced from PubChem (CID 102477264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).