3,3a-dimethyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione

C7H11NO2S3 — CID 3820176

IUPAC3,3a-dimethyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione
SMILESCN1C(=S)SC2CS(=O)(=O)CC21C
InChIInChI=1S/C7H11NO2S3/c1-7-4-13(9,10)3-5(7)12-6(11)8(7)2/h5H,3-4H2,1-2H3
InChIKeyJBQUVROHMFHVLB-UHFFFAOYSA-N
MW237.37 g/mol
LogP0.51
Rot. Bonds

About 3,3a-dimethyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione

3,3a-dimethyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione (PubChem CID 3820176) has the molecular formula C7H11NO2S3 and a molecular weight of 237.37 g/mol. Its IUPAC name is 3,3a-dimethyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione.

Molecular Properties

Compound Name3,3a-dimethyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione
PubChem CID3820176
Molecular FormulaC7H11NO2S3
Molecular Weight237.37 g/mol
Exact Mass237.00
IUPAC Name3,3a-dimethyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione
SMILESCN1C(=S)SC2CS(=O)(=O)CC21C
InChIInChI=1S/C7H11NO2S3/c1-7-4-13(9,10)3-5(7)12-6(11)8(7)2/h5H,3-4H2,1-2H3
InChIKeyJBQUVROHMFHVLB-UHFFFAOYSA-N
XLogP0.51
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3,3a-dimethyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione?
The IUPAC name of 3,3a-dimethyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione (CID 3820176) is 3,3a-dimethyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione.
What is the SMILES notation for 3,3a-dimethyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione?
The canonical SMILES for 3,3a-dimethyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione is CN1C(=S)SC2CS(=O)(=O)CC21C.
What is the InChIKey of 3,3a-dimethyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione?
The InChIKey is JBQUVROHMFHVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2S3/c1-7-4-13(9,10)3-5(7)12-6(11)8(7)2/h5H,3-4H2,1-2H3.
What are the key properties of 3,3a-dimethyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione?
3,3a-dimethyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione has a molecular weight of 237.37 g/mol, XLogP of 0.51, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a-dimethyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione is sourced from PubChem (CID 3820176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).