2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridine-5,7-dithione

C8H9NS3 — CID 142135635

IUPAC2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridine-5,7-dithione
SMILESS=C1C=C2SCCCC2C(=S)N1
InChIInChI=1S/C8H9NS3/c10-7-4-6-5(8(11)9-7)2-1-3-12-6/h4-5H,1-3H2,(H,9,10,11)
InChIKeyKVASTWVFQBKFDF-UHFFFAOYSA-N
MW215.37 g/mol
LogP2.27
Rot. Bonds

About 2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridine-5,7-dithione

2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridine-5,7-dithione (PubChem CID 142135635) has the molecular formula C8H9NS3 and a molecular weight of 215.37 g/mol. Its IUPAC name is 2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridine-5,7-dithione.

Molecular Properties

Compound Name2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridine-5,7-dithione
PubChem CID142135635
Molecular FormulaC8H9NS3
Molecular Weight215.37 g/mol
Exact Mass214.99
IUPAC Name2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridine-5,7-dithione
SMILESS=C1C=C2SCCCC2C(=S)N1
InChIInChI=1S/C8H9NS3/c10-7-4-6-5(8(11)9-7)2-1-3-12-6/h4-5H,1-3H2,(H,9,10,11)
InChIKeyKVASTWVFQBKFDF-UHFFFAOYSA-N
XLogP2.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.37
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3,4,4a-Tetrahydrothiopyrano[3,2-c]pyridine-5,7-dithione;ethane
CID 142135634

Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridine-5,7-dithione?
The IUPAC name of 2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridine-5,7-dithione (CID 142135635) is 2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridine-5,7-dithione.
What is the SMILES notation for 2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridine-5,7-dithione?
The canonical SMILES for 2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridine-5,7-dithione is S=C1C=C2SCCCC2C(=S)N1.
What is the InChIKey of 2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridine-5,7-dithione?
The InChIKey is KVASTWVFQBKFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NS3/c10-7-4-6-5(8(11)9-7)2-1-3-12-6/h4-5H,1-3H2,(H,9,10,11).
What are the key properties of 2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridine-5,7-dithione?
2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridine-5,7-dithione has a molecular weight of 215.37 g/mol, XLogP of 2.27, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a-tetrahydrothiopyrano[3,2-c]pyridine-5,7-dithione is sourced from PubChem (CID 142135635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).