(9E)-2,3,3a,5,6,8-hexahydrothieno[3,2-e][1,3]thiazocine-4-thione

C8H11NS3 — CID 142135656

IUPAC(9E)-2,3,3a,5,6,8-hexahydrothieno[3,2-e][1,3]thiazocine-4-thione
SMILESS=C1NCSC/C=C2/SCCC12
InChIInChI=1S/C8H11NS3/c10-8-6-1-4-12-7(6)2-3-11-5-9-8/h2,6H,1,3-5H2,(H,9,10)/b7-2+
InChIKeyACBKGIJLAMJJMB-FARCUNLSSA-N
MW217.38 g/mol
LogP2.24
Rot. Bonds

About (9E)-2,3,3a,5,6,8-hexahydrothieno[3,2-e][1,3]thiazocine-4-thione

(9E)-2,3,3a,5,6,8-hexahydrothieno[3,2-e][1,3]thiazocine-4-thione (PubChem CID 142135656) has the molecular formula C8H11NS3 and a molecular weight of 217.38 g/mol. Its IUPAC name is (9E)-2,3,3a,5,6,8-hexahydrothieno[3,2-e][1,3]thiazocine-4-thione.

Molecular Properties

Compound Name(9E)-2,3,3a,5,6,8-hexahydrothieno[3,2-e][1,3]thiazocine-4-thione
PubChem CID142135656
Molecular FormulaC8H11NS3
Molecular Weight217.38 g/mol
Exact Mass217.01
IUPAC Name(9E)-2,3,3a,5,6,8-hexahydrothieno[3,2-e][1,3]thiazocine-4-thione
SMILESS=C1NCSC/C=C2/SCCC12
InChIInChI=1S/C8H11NS3/c10-8-6-1-4-12-7(6)2-3-11-5-9-8/h2,6H,1,3-5H2,(H,9,10)/b7-2+
InChIKeyACBKGIJLAMJJMB-FARCUNLSSA-N
XLogP2.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.38
LogP ≤ 52.24
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,4,5-tetrahydro-2H-thieno[3,2-c]pyridine-6-thione
CID 142135788
2,3,3a,7-Tetrahydrothieno[3,2-c]azepine-4,6-dithione
CID 143079830

Frequently Asked Questions

What is the IUPAC name of (9E)-2,3,3a,5,6,8-hexahydrothieno[3,2-e][1,3]thiazocine-4-thione?
The IUPAC name of (9E)-2,3,3a,5,6,8-hexahydrothieno[3,2-e][1,3]thiazocine-4-thione (CID 142135656) is (9E)-2,3,3a,5,6,8-hexahydrothieno[3,2-e][1,3]thiazocine-4-thione.
What is the SMILES notation for (9E)-2,3,3a,5,6,8-hexahydrothieno[3,2-e][1,3]thiazocine-4-thione?
The canonical SMILES for (9E)-2,3,3a,5,6,8-hexahydrothieno[3,2-e][1,3]thiazocine-4-thione is S=C1NCSC/C=C2/SCCC12.
What is the InChIKey of (9E)-2,3,3a,5,6,8-hexahydrothieno[3,2-e][1,3]thiazocine-4-thione?
The InChIKey is ACBKGIJLAMJJMB-FARCUNLSSA-N. The full InChI is InChI=1S/C8H11NS3/c10-8-6-1-4-12-7(6)2-3-11-5-9-8/h2,6H,1,3-5H2,(H,9,10)/b7-2+.
What are the key properties of (9E)-2,3,3a,5,6,8-hexahydrothieno[3,2-e][1,3]thiazocine-4-thione?
(9E)-2,3,3a,5,6,8-hexahydrothieno[3,2-e][1,3]thiazocine-4-thione has a molecular weight of 217.38 g/mol, XLogP of 2.24, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-2,3,3a,5,6,8-hexahydrothieno[3,2-e][1,3]thiazocine-4-thione is sourced from PubChem (CID 142135656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).