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

C13H15NO2S3 — CID 3119468

IUPAC3-benzyl-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione
SMILESCC12CS(=O)(=O)CC1SC(=S)N2Cc1ccccc1
InChIInChI=1S/C13H15NO2S3/c1-13-9-19(15,16)8-11(13)18-12(17)14(13)7-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3
InChIKeyCAORPIIVSBDHJR-UHFFFAOYSA-N
MW313.47 g/mol
LogP2.08
Rot. Bonds2

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

3-benzyl-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione (PubChem CID 3119468) has the molecular formula C13H15NO2S3 and a molecular weight of 313.47 g/mol. Its IUPAC name is 3-benzyl-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione.

Molecular Properties

Compound Name3-benzyl-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione
PubChem CID3119468
Molecular FormulaC13H15NO2S3
Molecular Weight313.47 g/mol
Exact Mass313.03
IUPAC Name3-benzyl-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione
SMILESCC12CS(=O)(=O)CC1SC(=S)N2Cc1ccccc1
InChIInChI=1S/C13H15NO2S3/c1-13-9-19(15,16)8-11(13)18-12(17)14(13)7-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3
InChIKeyCAORPIIVSBDHJR-UHFFFAOYSA-N
XLogP2.08
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 52.08
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-benzyl-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione?
The IUPAC name of 3-benzyl-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione (CID 3119468) is 3-benzyl-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-benzyl-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione?
The canonical SMILES for 3-benzyl-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione is CC12CS(=O)(=O)CC1SC(=S)N2Cc1ccccc1.
What is the InChIKey of 3-benzyl-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione?
The InChIKey is CAORPIIVSBDHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S3/c1-13-9-19(15,16)8-11(13)18-12(17)14(13)7-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3.
What are the key properties of 3-benzyl-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione?
3-benzyl-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione has a molecular weight of 313.47 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione is sourced from PubChem (CID 3119468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).