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

C12H13NO2S3 — CID 2897766

IUPAC3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione
SMILESCc1ccc(N2C(=S)SC3CS(=O)(=O)CC32)cc1
InChIInChI=1S/C12H13NO2S3/c1-8-2-4-9(5-3-8)13-10-6-18(14,15)7-11(10)17-12(13)16/h2-5,10-11H,6-7H2,1H3
InChIKeyQYFLTWYPVSSONI-UHFFFAOYSA-N
MW299.44 g/mol
LogP2.00
Rot. Bonds1

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

3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione (PubChem CID 2897766) has the molecular formula C12H13NO2S3 and a molecular weight of 299.44 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione.

Molecular Properties

Compound Name3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione
PubChem CID2897766
Molecular FormulaC12H13NO2S3
Molecular Weight299.44 g/mol
Exact Mass299.01
IUPAC Name3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione
SMILESCc1ccc(N2C(=S)SC3CS(=O)(=O)CC32)cc1
InChIInChI=1S/C12H13NO2S3/c1-8-2-4-9(5-3-8)13-10-6-18(14,15)7-11(10)17-12(13)16/h2-5,10-11H,6-7H2,1H3
InChIKeyQYFLTWYPVSSONI-UHFFFAOYSA-N
XLogP2.00
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.00
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-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione?
The IUPAC name of 3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione (CID 2897766) is 3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione.
What is the SMILES notation for 3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione?
The canonical SMILES for 3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione is Cc1ccc(N2C(=S)SC3CS(=O)(=O)CC32)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione?
The InChIKey is QYFLTWYPVSSONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S3/c1-8-2-4-9(5-3-8)13-10-6-18(14,15)7-11(10)17-12(13)16/h2-5,10-11H,6-7H2,1H3.
What are the key properties of 3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione?
3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione has a molecular weight of 299.44 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione is sourced from PubChem (CID 2897766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).