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

C9H13NO2S3 — CID 3736561

IUPAC3a-methyl-5,5-dioxo-3-prop-2-enyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione
SMILESC=CCN1C(=S)SC2CS(=O)(=O)CC21C
InChIInChI=1S/C9H13NO2S3/c1-3-4-10-8(13)14-7-5-15(11,12)6-9(7,10)2/h3,7H,1,4-6H2,2H3
InChIKeyGOYSJHOZBCXPNR-UHFFFAOYSA-N
MW263.41 g/mol
LogP1.06
Rot. Bonds2

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

3a-methyl-5,5-dioxo-3-prop-2-enyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione (PubChem CID 3736561) has the molecular formula C9H13NO2S3 and a molecular weight of 263.41 g/mol. Its IUPAC name is 3a-methyl-5,5-dioxo-3-prop-2-enyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione.

Molecular Properties

Compound Name3a-methyl-5,5-dioxo-3-prop-2-enyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione
PubChem CID3736561
Molecular FormulaC9H13NO2S3
Molecular Weight263.41 g/mol
Exact Mass263.01
IUPAC Name3a-methyl-5,5-dioxo-3-prop-2-enyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione
SMILESC=CCN1C(=S)SC2CS(=O)(=O)CC21C
InChIInChI=1S/C9H13NO2S3/c1-3-4-10-8(13)14-7-5-15(11,12)6-9(7,10)2/h3,7H,1,4-6H2,2H3
InChIKeyGOYSJHOZBCXPNR-UHFFFAOYSA-N
XLogP1.06
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3a-methyl-5,5-dioxo-3-prop-2-enyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione?
The IUPAC name of 3a-methyl-5,5-dioxo-3-prop-2-enyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione (CID 3736561) is 3a-methyl-5,5-dioxo-3-prop-2-enyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione.
What is the SMILES notation for 3a-methyl-5,5-dioxo-3-prop-2-enyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione?
The canonical SMILES for 3a-methyl-5,5-dioxo-3-prop-2-enyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione is C=CCN1C(=S)SC2CS(=O)(=O)CC21C.
What is the InChIKey of 3a-methyl-5,5-dioxo-3-prop-2-enyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione?
The InChIKey is GOYSJHOZBCXPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S3/c1-3-4-10-8(13)14-7-5-15(11,12)6-9(7,10)2/h3,7H,1,4-6H2,2H3.
What are the key properties of 3a-methyl-5,5-dioxo-3-prop-2-enyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione?
3a-methyl-5,5-dioxo-3-prop-2-enyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione has a molecular weight of 263.41 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-methyl-5,5-dioxo-3-prop-2-enyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione is sourced from PubChem (CID 3736561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).