4-methyl-1,1,6,6-tetraoxo-4a,5,7,7a-tetrahydrothieno[3,4-e][1,2,4]thiadiazine-3-thione

C6H10N2O4S3 — CID 16641896

IUPAC4-methyl-1,1,6,6-tetraoxo-4a,5,7,7a-tetrahydrothieno[3,4-e][1,2,4]thiadiazine-3-thione
SMILESCN1C(=S)NS(=O)(=O)C2CS(=O)(=O)CC21
InChIInChI=1S/C6H10N2O4S3/c1-8-4-2-14(9,10)3-5(4)15(11,12)7-6(8)13/h4-5H,2-3H2,1H3,(H,7,13)
InChIKeyDLJSMXPNCRNUKQ-UHFFFAOYSA-N
MW270.36 g/mol
LogP-1.70
Rot. Bonds

About 4-methyl-1,1,6,6-tetraoxo-4a,5,7,7a-tetrahydrothieno[3,4-e][1,2,4]thiadiazine-3-thione

4-methyl-1,1,6,6-tetraoxo-4a,5,7,7a-tetrahydrothieno[3,4-e][1,2,4]thiadiazine-3-thione (PubChem CID 16641896) has the molecular formula C6H10N2O4S3 and a molecular weight of 270.36 g/mol. Its IUPAC name is 4-methyl-1,1,6,6-tetraoxo-4a,5,7,7a-tetrahydrothieno[3,4-e][1,2,4]thiadiazine-3-thione.

Molecular Properties

Compound Name4-methyl-1,1,6,6-tetraoxo-4a,5,7,7a-tetrahydrothieno[3,4-e][1,2,4]thiadiazine-3-thione
PubChem CID16641896
Molecular FormulaC6H10N2O4S3
Molecular Weight270.36 g/mol
Exact Mass269.98
IUPAC Name4-methyl-1,1,6,6-tetraoxo-4a,5,7,7a-tetrahydrothieno[3,4-e][1,2,4]thiadiazine-3-thione
SMILESCN1C(=S)NS(=O)(=O)C2CS(=O)(=O)CC21
InChIInChI=1S/C6H10N2O4S3/c1-8-4-2-14(9,10)3-5(4)15(11,12)7-6(8)13/h4-5H,2-3H2,1H3,(H,7,13)
InChIKeyDLJSMXPNCRNUKQ-UHFFFAOYSA-N
XLogP-1.70
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 5-1.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,1,6,6-tetraoxo-4a,5,7,7a-tetrahydrothieno[3,4-e][1,2,4]thiadiazine-3-thione?
The IUPAC name of 4-methyl-1,1,6,6-tetraoxo-4a,5,7,7a-tetrahydrothieno[3,4-e][1,2,4]thiadiazine-3-thione (CID 16641896) is 4-methyl-1,1,6,6-tetraoxo-4a,5,7,7a-tetrahydrothieno[3,4-e][1,2,4]thiadiazine-3-thione.
What is the SMILES notation for 4-methyl-1,1,6,6-tetraoxo-4a,5,7,7a-tetrahydrothieno[3,4-e][1,2,4]thiadiazine-3-thione?
The canonical SMILES for 4-methyl-1,1,6,6-tetraoxo-4a,5,7,7a-tetrahydrothieno[3,4-e][1,2,4]thiadiazine-3-thione is CN1C(=S)NS(=O)(=O)C2CS(=O)(=O)CC21.
What is the InChIKey of 4-methyl-1,1,6,6-tetraoxo-4a,5,7,7a-tetrahydrothieno[3,4-e][1,2,4]thiadiazine-3-thione?
The InChIKey is DLJSMXPNCRNUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O4S3/c1-8-4-2-14(9,10)3-5(4)15(11,12)7-6(8)13/h4-5H,2-3H2,1H3,(H,7,13).
What are the key properties of 4-methyl-1,1,6,6-tetraoxo-4a,5,7,7a-tetrahydrothieno[3,4-e][1,2,4]thiadiazine-3-thione?
4-methyl-1,1,6,6-tetraoxo-4a,5,7,7a-tetrahydrothieno[3,4-e][1,2,4]thiadiazine-3-thione has a molecular weight of 270.36 g/mol, XLogP of -1.70, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,1,6,6-tetraoxo-4a,5,7,7a-tetrahydrothieno[3,4-e][1,2,4]thiadiazine-3-thione is sourced from PubChem (CID 16641896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).