3-acetyl-2,3,6,7,8,9-hexahydrothiadiazolo[2,3-b][1,2,3,6]thiatriazocin-5-one

C8H13N3O2S2 — CID 174336672

IUPAC3-acetyl-2,3,6,7,8,9-hexahydrothiadiazolo[2,3-b][1,2,3,6]thiatriazocin-5-one
SMILESCC(=O)C1CSN2SCCNCC(=O)N12
InChIInChI=1S/C8H13N3O2S2/c1-6(12)7-5-15-11-10(7)8(13)4-9-2-3-14-11/h7,9H,2-5H2,1H3
InChIKeyRVFFAFQESVDLOL-UHFFFAOYSA-N
MW247.34 g/mol
LogP-0.10
Rot. Bonds1

About 3-acetyl-2,3,6,7,8,9-hexahydrothiadiazolo[2,3-b][1,2,3,6]thiatriazocin-5-one

3-acetyl-2,3,6,7,8,9-hexahydrothiadiazolo[2,3-b][1,2,3,6]thiatriazocin-5-one (PubChem CID 174336672) has the molecular formula C8H13N3O2S2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-acetyl-2,3,6,7,8,9-hexahydrothiadiazolo[2,3-b][1,2,3,6]thiatriazocin-5-one.

Molecular Properties

Compound Name3-acetyl-2,3,6,7,8,9-hexahydrothiadiazolo[2,3-b][1,2,3,6]thiatriazocin-5-one
PubChem CID174336672
Molecular FormulaC8H13N3O2S2
Molecular Weight247.34 g/mol
Exact Mass247.04
IUPAC Name3-acetyl-2,3,6,7,8,9-hexahydrothiadiazolo[2,3-b][1,2,3,6]thiatriazocin-5-one
SMILESCC(=O)C1CSN2SCCNCC(=O)N12
InChIInChI=1S/C8H13N3O2S2/c1-6(12)7-5-15-11-10(7)8(13)4-9-2-3-14-11/h7,9H,2-5H2,1H3
InChIKeyRVFFAFQESVDLOL-UHFFFAOYSA-N
XLogP-0.10
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2,3,6,7,8,9-hexahydrothiadiazolo[2,3-b][1,2,3,6]thiatriazocin-5-one?
The IUPAC name of 3-acetyl-2,3,6,7,8,9-hexahydrothiadiazolo[2,3-b][1,2,3,6]thiatriazocin-5-one (CID 174336672) is 3-acetyl-2,3,6,7,8,9-hexahydrothiadiazolo[2,3-b][1,2,3,6]thiatriazocin-5-one.
What is the SMILES notation for 3-acetyl-2,3,6,7,8,9-hexahydrothiadiazolo[2,3-b][1,2,3,6]thiatriazocin-5-one?
The canonical SMILES for 3-acetyl-2,3,6,7,8,9-hexahydrothiadiazolo[2,3-b][1,2,3,6]thiatriazocin-5-one is CC(=O)C1CSN2SCCNCC(=O)N12.
What is the InChIKey of 3-acetyl-2,3,6,7,8,9-hexahydrothiadiazolo[2,3-b][1,2,3,6]thiatriazocin-5-one?
The InChIKey is RVFFAFQESVDLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2S2/c1-6(12)7-5-15-11-10(7)8(13)4-9-2-3-14-11/h7,9H,2-5H2,1H3.
What are the key properties of 3-acetyl-2,3,6,7,8,9-hexahydrothiadiazolo[2,3-b][1,2,3,6]thiatriazocin-5-one?
3-acetyl-2,3,6,7,8,9-hexahydrothiadiazolo[2,3-b][1,2,3,6]thiatriazocin-5-one has a molecular weight of 247.34 g/mol, XLogP of -0.10, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2,3,6,7,8,9-hexahydrothiadiazolo[2,3-b][1,2,3,6]thiatriazocin-5-one is sourced from PubChem (CID 174336672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).