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

C9H15NO2S3 — CID 3514304

IUPAC3a-methyl-5,5-dioxo-3-propyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione
SMILESCCCN1C(=S)SC2CS(=O)(=O)CC21C
InChIInChI=1S/C9H15NO2S3/c1-3-4-10-8(13)14-7-5-15(11,12)6-9(7,10)2/h7H,3-6H2,1-2H3
InChIKeyPJWPFRUBDQTAAR-UHFFFAOYSA-N
MW265.42 g/mol
LogP1.29
Rot. Bonds2

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

3a-methyl-5,5-dioxo-3-propyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione (PubChem CID 3514304) has the molecular formula C9H15NO2S3 and a molecular weight of 265.42 g/mol. Its IUPAC name is 3a-methyl-5,5-dioxo-3-propyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione.

Molecular Properties

Compound Name3a-methyl-5,5-dioxo-3-propyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione
PubChem CID3514304
Molecular FormulaC9H15NO2S3
Molecular Weight265.42 g/mol
Exact Mass265.03
IUPAC Name3a-methyl-5,5-dioxo-3-propyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione
SMILESCCCN1C(=S)SC2CS(=O)(=O)CC21C
InChIInChI=1S/C9H15NO2S3/c1-3-4-10-8(13)14-7-5-15(11,12)6-9(7,10)2/h7H,3-6H2,1-2H3
InChIKeyPJWPFRUBDQTAAR-UHFFFAOYSA-N
XLogP1.29
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 51.29
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

3,3a-dimethyltetrahydrothieno[3,4-d][1,3]thiazole-2(3H)-thione 5,5-dioxide
CID 3820176
3-methyltetrahydrothieno[3,4-d][1,3]thiazole-2(3H)-thione 5,5-dioxide
CID 5156058
3-allyl-3a-methyltetrahydrothieno[3,4-d]thiazole-2(3H)-thione 5,5-dioxide
CID 3736561
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
3-butyltetrahydrothieno[3,4-d][1,3]thiazole-2(3H)-thione 5,5-dioxide
CID 3805857
5-Tert-butyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide
CID 118351335
(3aS,6aR)-3a-methyl-5,5-dioxo-3-prop-2-enyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione
CID 1861106
(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

Frequently Asked Questions

What is the IUPAC name of 3a-methyl-5,5-dioxo-3-propyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione?
The IUPAC name of 3a-methyl-5,5-dioxo-3-propyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione (CID 3514304) is 3a-methyl-5,5-dioxo-3-propyl-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-propyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione?
The canonical SMILES for 3a-methyl-5,5-dioxo-3-propyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione is CCCN1C(=S)SC2CS(=O)(=O)CC21C.
What is the InChIKey of 3a-methyl-5,5-dioxo-3-propyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione?
The InChIKey is PJWPFRUBDQTAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2S3/c1-3-4-10-8(13)14-7-5-15(11,12)6-9(7,10)2/h7H,3-6H2,1-2H3.
What are the key properties of 3a-methyl-5,5-dioxo-3-propyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione?
3a-methyl-5,5-dioxo-3-propyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione has a molecular weight of 265.42 g/mol, XLogP of 1.29, 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-propyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione is sourced from PubChem (CID 3514304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).