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

C9H15NO2S3 — CID 3805857

IUPAC3-butyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione
SMILESCCCCN1C(=S)SC2CS(=O)(=O)CC21
InChIInChI=1S/C9H15NO2S3/c1-2-3-4-10-7-5-15(11,12)6-8(7)14-9(10)13/h7-8H,2-6H2,1H3
InChIKeyPHGYBFGJCMGYOQ-UHFFFAOYSA-N
MW265.42 g/mol
LogP1.29
Rot. Bonds3

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

3-butyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione (PubChem CID 3805857) has the molecular formula C9H15NO2S3 and a molecular weight of 265.42 g/mol. Its IUPAC name is 3-butyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione.

Molecular Properties

Compound Name3-butyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione
PubChem CID3805857
Molecular FormulaC9H15NO2S3
Molecular Weight265.42 g/mol
Exact Mass265.03
IUPAC Name3-butyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione
SMILESCCCCN1C(=S)SC2CS(=O)(=O)CC21
InChIInChI=1S/C9H15NO2S3/c1-2-3-4-10-7-5-15(11,12)6-8(7)14-9(10)13/h7-8H,2-6H2,1H3
InChIKeyPHGYBFGJCMGYOQ-UHFFFAOYSA-N
XLogP1.29
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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'}

Analyze 3-butyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3a-dimethyltetrahydrothieno[3,4-d][1,3]thiazole-2(3H)-thione 5,5-dioxide
CID 3820176
methyl N-butyl-N-(1,1-dioxothiolan-3-yl)carbamodithioate
CID 2831207
3-methyltetrahydrothieno[3,4-d][1,3]thiazole-2(3H)-thione 5,5-dioxide
CID 5156058
3-(1,1-dioxidotetrahydro-3-thienyl)tetrahydrothieno[3,4-d][1,3]thiazole-2(3H)-thione 5,5-dioxide
CID 3093522
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
(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
(3aS,6aS)-4-(methylethyl)-5-thioxo-1,3,4,6,3a,6a-hexahydro-2,6-dithia-4-azapen talene-2,2-dione
CID 1997071
(3aS,6aR)-5,5-dioxo-3-propan-2-yl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione
CID 1997072

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione?
The IUPAC name of 3-butyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione (CID 3805857) is 3-butyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione.
What is the SMILES notation for 3-butyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione?
The canonical SMILES for 3-butyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione is CCCCN1C(=S)SC2CS(=O)(=O)CC21.
What is the InChIKey of 3-butyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione?
The InChIKey is PHGYBFGJCMGYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2S3/c1-2-3-4-10-7-5-15(11,12)6-8(7)14-9(10)13/h7-8H,2-6H2,1H3.
What are the key properties of 3-butyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione?
3-butyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione has a molecular weight of 265.42 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione is sourced from PubChem (CID 3805857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).