3-(1,1-dioxothiolan-3-yl)-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione

C10H15NO4S4 — CID 2831174

IUPAC3-(1,1-dioxothiolan-3-yl)-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione
SMILESCC12CS(=O)(=O)CC1SC(=S)N2C1CCS(=O)(=O)C1
InChIInChI=1S/C10H15NO4S4/c1-10-6-19(14,15)5-8(10)17-9(16)11(10)7-2-3-18(12,13)4-7/h7-8H,2-6H2,1H3
InChIKeyPULAZRVLVLLMSQ-UHFFFAOYSA-N
MW341.50 g/mol
LogP0.06
Rot. Bonds1

About 3-(1,1-dioxothiolan-3-yl)-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione

3-(1,1-dioxothiolan-3-yl)-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione (PubChem CID 2831174) has the molecular formula C10H15NO4S4 and a molecular weight of 341.50 g/mol. Its IUPAC name is 3-(1,1-dioxothiolan-3-yl)-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione.

Molecular Properties

Compound Name3-(1,1-dioxothiolan-3-yl)-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione
PubChem CID2831174
Molecular FormulaC10H15NO4S4
Molecular Weight341.50 g/mol
Exact Mass340.99
IUPAC Name3-(1,1-dioxothiolan-3-yl)-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione
SMILESCC12CS(=O)(=O)CC1SC(=S)N2C1CCS(=O)(=O)C1
InChIInChI=1S/C10H15NO4S4/c1-10-6-19(14,15)5-8(10)17-9(16)11(10)7-2-3-18(12,13)4-7/h7-8H,2-6H2,1H3
InChIKeyPULAZRVLVLLMSQ-UHFFFAOYSA-N
XLogP0.06
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,3a-dimethyltetrahydrothieno[3,4-d][1,3]thiazole-2(3H)-thione 5,5-dioxide
CID 3820176
3-(1,1-dioxidotetrahydro-3-thienyl)tetrahydrothieno[3,4-d][1,3]thiazole-2(3H)-thione 5,5-dioxide
CID 3093522
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
3a-methyl-5,5-dioxo-3-propyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione
CID 3514304
3-(3-Methyl-1,1-dioxothiolan-3-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione
CID 3646163

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiolan-3-yl)-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione?
The IUPAC name of 3-(1,1-dioxothiolan-3-yl)-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione (CID 2831174) is 3-(1,1-dioxothiolan-3-yl)-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione.
What is the SMILES notation for 3-(1,1-dioxothiolan-3-yl)-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione?
The canonical SMILES for 3-(1,1-dioxothiolan-3-yl)-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione is CC12CS(=O)(=O)CC1SC(=S)N2C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(1,1-dioxothiolan-3-yl)-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione?
The InChIKey is PULAZRVLVLLMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4S4/c1-10-6-19(14,15)5-8(10)17-9(16)11(10)7-2-3-18(12,13)4-7/h7-8H,2-6H2,1H3.
What are the key properties of 3-(1,1-dioxothiolan-3-yl)-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione?
3-(1,1-dioxothiolan-3-yl)-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione has a molecular weight of 341.50 g/mol, XLogP of 0.06, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiolan-3-yl)-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione is sourced from PubChem (CID 2831174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).