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

C13H15NO2S3 — CID 6973926

IUPAC(3aR,6aS)-3-benzyl-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione
SMILESC[C@@]12CS(=O)(=O)C[C@H]1SC(=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/t11-,13-/m1/s1
InChIKeyCAORPIIVSBDHJR-DGCLKSJQSA-N
MW313.47 g/mol
LogP2.08
Rot. Bonds2

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

(3aR,6aS)-3-benzyl-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione (PubChem CID 6973926) has the molecular formula C13H15NO2S3 and a molecular weight of 313.47 g/mol. Its IUPAC name is (3aR,6aS)-3-benzyl-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione.

Molecular Properties

Compound Name(3aR,6aS)-3-benzyl-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione
PubChem CID6973926
Molecular FormulaC13H15NO2S3
Molecular Weight313.47 g/mol
Exact Mass313.03
IUPAC Name(3aR,6aS)-3-benzyl-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione
SMILESC[C@@]12CS(=O)(=O)C[C@H]1SC(=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/t11-,13-/m1/s1
InChIKeyCAORPIIVSBDHJR-DGCLKSJQSA-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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Related Compounds

(3aS,6aR)-3-[3-(dimethylamino)phenyl]-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione
CID 51414997
1,4-dibenzyl-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 102565775
3-benzyl-2,2-dimethylimidazolidin-4-one
CID 57433089
(3aR,6aR)-3-benzyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazole-2-thione
CID 14494641
3,5-dibenzyl-2,2-dimethylimidazolidin-4-one
CID 69255258
1-benzyl-3,3-dichloro-4-(chloromethyl)-5,5-dimethylpyrrolidin-2-one
CID 10041714
1-benzyl-3-bromo-2,2-dimethylpyrrolidine
CID 130979463
1-benzyl-2,2,3-trimethyl-3H-indole
CID 175564059
4-benzyl-7,7-dioxo-1,7λ6-dithia-4-azaspiro[4.4]nonan-3-one
CID 22694167
(5R)-4-benzyl-7,7-dioxo-1,7lambda6-dithia-4-azaspiro[4.4]nonan-3-one
CID 7541233
(4S,5S)-1-benzyl-5-hydroxy-5-methyl-4-phenylmethoxypyrrolidin-2-one
CID 134918254
(3R,4S)-3-(benzenesulfonyl)-4-(4-benzylpiperazin-1-yl)thiolane 1,1-dioxide
CID 20897764

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3-benzyl-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione?
The IUPAC name of (3aR,6aS)-3-benzyl-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione (CID 6973926) is (3aR,6aS)-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 (3aR,6aS)-3-benzyl-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione?
The canonical SMILES for (3aR,6aS)-3-benzyl-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione is C[C@@]12CS(=O)(=O)C[C@H]1SC(=S)N2Cc1ccccc1.
What is the InChIKey of (3aR,6aS)-3-benzyl-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione?
The InChIKey is CAORPIIVSBDHJR-DGCLKSJQSA-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/t11-,13-/m1/s1.
What are the key properties of (3aR,6aS)-3-benzyl-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione?
(3aR,6aS)-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 (3aR,6aS)-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 6973926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).