2,3,3a,7-tetrahydrothieno[3,2-c]azepine-4,6-dithione

C8H9NS3 — CID 143079830

IUPAC2,3,3a,7-tetrahydrothieno[3,2-c]azepine-4,6-dithione
SMILESS=C1CC=C2SCCC2C(=S)N1
InChIInChI=1S/C8H9NS3/c10-7-2-1-6-5(3-4-12-6)8(11)9-7/h1,5H,2-4H2,(H,9,10,11)
InChIKeyDUOHGMZPBBKUAU-UHFFFAOYSA-N
MW215.37 g/mol
LogP2.27
Rot. Bonds

About 2,3,3a,7-tetrahydrothieno[3,2-c]azepine-4,6-dithione

2,3,3a,7-tetrahydrothieno[3,2-c]azepine-4,6-dithione (PubChem CID 143079830) has the molecular formula C8H9NS3 and a molecular weight of 215.37 g/mol. Its IUPAC name is 2,3,3a,7-tetrahydrothieno[3,2-c]azepine-4,6-dithione.

Molecular Properties

Compound Name2,3,3a,7-tetrahydrothieno[3,2-c]azepine-4,6-dithione
PubChem CID143079830
Molecular FormulaC8H9NS3
Molecular Weight215.37 g/mol
Exact Mass214.99
IUPAC Name2,3,3a,7-tetrahydrothieno[3,2-c]azepine-4,6-dithione
SMILESS=C1CC=C2SCCC2C(=S)N1
InChIInChI=1S/C8H9NS3/c10-7-2-1-6-5(3-4-12-6)8(11)9-7/h1,5H,2-4H2,(H,9,10,11)
InChIKeyDUOHGMZPBBKUAU-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

3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
CID 87430206
3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione;ethane
CID 142135778
3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione;ethane
CID 142135921
(3aR)-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
CID 143080094
(9E)-2,3,3a,5,6,8-hexahydrothieno[3,2-e][1,3]thiazocine-4-thione
CID 142135656

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,7-tetrahydrothieno[3,2-c]azepine-4,6-dithione?
The IUPAC name of 2,3,3a,7-tetrahydrothieno[3,2-c]azepine-4,6-dithione (CID 143079830) is 2,3,3a,7-tetrahydrothieno[3,2-c]azepine-4,6-dithione.
What is the SMILES notation for 2,3,3a,7-tetrahydrothieno[3,2-c]azepine-4,6-dithione?
The canonical SMILES for 2,3,3a,7-tetrahydrothieno[3,2-c]azepine-4,6-dithione is S=C1CC=C2SCCC2C(=S)N1.
What is the InChIKey of 2,3,3a,7-tetrahydrothieno[3,2-c]azepine-4,6-dithione?
The InChIKey is DUOHGMZPBBKUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NS3/c10-7-2-1-6-5(3-4-12-6)8(11)9-7/h1,5H,2-4H2,(H,9,10,11).
What are the key properties of 2,3,3a,7-tetrahydrothieno[3,2-c]azepine-4,6-dithione?
2,3,3a,7-tetrahydrothieno[3,2-c]azepine-4,6-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 2,3,3a,7-tetrahydrothieno[3,2-c]azepine-4,6-dithione is sourced from PubChem (CID 143079830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).