3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione

C6H9NO2S3 — CID 5156058

IUPAC3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione
SMILESCN1C(=S)SC2CS(=O)(=O)CC21
InChIInChI=1S/C6H9NO2S3/c1-7-4-2-12(8,9)3-5(4)11-6(7)10/h4-5H,2-3H2,1H3
InChIKeyHDLQMLBZJYSVEL-UHFFFAOYSA-N
MW223.34 g/mol
LogP0.12
Rot. Bonds

About 3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione

3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione (PubChem CID 5156058) has the molecular formula C6H9NO2S3 and a molecular weight of 223.34 g/mol. Its IUPAC name is 3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione.

Molecular Properties

Compound Name3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione
PubChem CID5156058
Molecular FormulaC6H9NO2S3
Molecular Weight223.34 g/mol
Exact Mass222.98
IUPAC Name3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione
SMILESCN1C(=S)SC2CS(=O)(=O)CC21
InChIInChI=1S/C6H9NO2S3/c1-7-4-2-12(8,9)3-5(4)11-6(7)10/h4-5H,2-3H2,1H3
InChIKeyHDLQMLBZJYSVEL-UHFFFAOYSA-N
XLogP0.12
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione with MolForge

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Related Compounds

3,3a-dimethyltetrahydrothieno[3,4-d][1,3]thiazole-2(3H)-thione 5,5-dioxide
CID 3820176
Methyl (1,1-dioxidotetrahydrothiophen-3-yl)methylcarbamodithioate
CID 4318230
3-(1,1-dioxidotetrahydro-3-thienyl)tetrahydrothieno[3,4-d][1,3]thiazole-2(3H)-thione 5,5-dioxide
CID 3093522
(1,1-Dioxidotetrahydrothiophen-3-yl)methylcarbamodithioate
CID 3113013
3-butyltetrahydrothieno[3,4-d][1,3]thiazole-2(3H)-thione 5,5-dioxide
CID 3805857
(3aS,6aR)-3,3a-dimethyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione
CID 1865739
(3aR,6aR)-3,3a-dimethyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione
CID 1865742
(3aS,6aR)-3-butyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione
CID 1869285
(3aS,6aS)-3a-methyl-5,5-dioxo-3-propyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione
CID 1950740
(3aR,6aS)-3a-methyl-5,5-dioxo-3-propyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione
CID 1950743
(3aS,6aS)-4-(methylethyl)-5-thioxo-1,3,4,6,3a,6a-hexahydro-2,6-dithia-4-azapen talene-2,2-dione
CID 1997071
(3aS,6aR)-5,5-dioxo-3-propan-2-yl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione
CID 1997072

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione?
The IUPAC name of 3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione (CID 5156058) is 3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione.
What is the SMILES notation for 3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione?
The canonical SMILES for 3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione is CN1C(=S)SC2CS(=O)(=O)CC21.
What is the InChIKey of 3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione?
The InChIKey is HDLQMLBZJYSVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2S3/c1-7-4-2-12(8,9)3-5(4)11-6(7)10/h4-5H,2-3H2,1H3.
What are the key properties of 3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione?
3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione has a molecular weight of 223.34 g/mol, XLogP of 0.12, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione is sourced from PubChem (CID 5156058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).