2-pyridin-2-ylethoxymethanedithioate

C8H8NOS2- — CID 175683293

IUPAC2-pyridin-2-ylethoxymethanedithioate
SMILESS=C([S-])OCCc1ccccn1
InChIInChI=1S/C8H9NOS2/c11-8(12)10-6-4-7-3-1-2-5-9-7/h1-3,5H,4,6H2,(H,11,12)/p-1
InChIKeyJRLFVFPSNJDVJS-UHFFFAOYSA-M
MW198.29 g/mol
LogP1.47
Rot. Bonds3

About 2-pyridin-2-ylethoxymethanedithioate

2-pyridin-2-ylethoxymethanedithioate (PubChem CID 175683293) has the molecular formula C8H8NOS2- and a molecular weight of 198.29 g/mol. Its IUPAC name is 2-pyridin-2-ylethoxymethanedithioate.

Molecular Properties

Compound Name2-pyridin-2-ylethoxymethanedithioate
PubChem CID175683293
Molecular FormulaC8H8NOS2-
Molecular Weight198.29 g/mol
Exact Mass198.01
IUPAC Name2-pyridin-2-ylethoxymethanedithioate
SMILESS=C([S-])OCCc1ccccn1
InChIInChI=1S/C8H9NOS2/c11-8(12)10-6-4-7-3-1-2-5-9-7/h1-3,5H,4,6H2,(H,11,12)/p-1
InChIKeyJRLFVFPSNJDVJS-UHFFFAOYSA-M
XLogP1.47
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

2-pyridin-2-ylethyl 2-sulfanylacetate
CID 71772265
O-(2-pyridin-2-ylethyl) N-(4-cyanophenyl)carbamothioate
CID 44560127
O-(2-pyridin-2-ylethyl) N-(2-methylphenyl)carbamothioate
CID 44560119
6-(2-pyridin-2-ylethoxy)pyridine-3-carbothioamide
CID 43128879
2-pyridin-2-ylethyl 2-aminobenzoate
CID 61323549
O-(2-pyridin-2-ylethyl) N-(3-chlorophenyl)carbamothioate
CID 44560122
2-pyridin-2-ylethyl pyrimidine-5-carboxylate
CID 141091460
4-(2-pyridin-2-ylethoxy)phenol
CID 60892821
2-pyridin-2-ylethyl hydrogen sulfite
CID 57284965
2-pyridin-2-ylethyl cyanate
CID 21195134
3-chloro-4-(2-pyridin-2-ylethoxy)benzenecarbothioamide
CID 61389061
[(2-methylthiiran-2-yl)-(2-pyridin-2-ylethoxy)methylidene]-sulfidooxidanium
CID 170783168

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-ylethoxymethanedithioate?
The IUPAC name of 2-pyridin-2-ylethoxymethanedithioate (CID 175683293) is 2-pyridin-2-ylethoxymethanedithioate.
What is the SMILES notation for 2-pyridin-2-ylethoxymethanedithioate?
The canonical SMILES for 2-pyridin-2-ylethoxymethanedithioate is S=C([S-])OCCc1ccccn1.
What is the InChIKey of 2-pyridin-2-ylethoxymethanedithioate?
The InChIKey is JRLFVFPSNJDVJS-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9NOS2/c11-8(12)10-6-4-7-3-1-2-5-9-7/h1-3,5H,4,6H2,(H,11,12)/p-1.
What are the key properties of 2-pyridin-2-ylethoxymethanedithioate?
2-pyridin-2-ylethoxymethanedithioate has a molecular weight of 198.29 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-ylethoxymethanedithioate is sourced from PubChem (CID 175683293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).