(3aR,6aR)-3-[(3R)-1,1-dioxothiolan-3-yl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione

C9H13NO4S4 — CID 11899969

IUPAC(3aR,6aR)-3-[(3R)-1,1-dioxothiolan-3-yl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione
SMILESO=S1(=O)CC[C@@H](N2C(=S)S[C@H]3CS(=O)(=O)C[C@H]32)C1
InChIInChI=1S/C9H13NO4S4/c11-17(12)2-1-6(3-17)10-7-4-18(13,14)5-8(7)16-9(10)15/h6-8H,1-5H2/t6-,7-,8+/m1/s1
InChIKeyDBENEADLWSFRQB-PRJMDXOYSA-N
MW327.47 g/mol
LogP-0.33
Rot. Bonds1

About (3aR,6aR)-3-[(3R)-1,1-dioxothiolan-3-yl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione

(3aR,6aR)-3-[(3R)-1,1-dioxothiolan-3-yl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione (PubChem CID 11899969) has the molecular formula C9H13NO4S4 and a molecular weight of 327.47 g/mol. Its IUPAC name is (3aR,6aR)-3-[(3R)-1,1-dioxothiolan-3-yl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione.

Molecular Properties

Compound Name(3aR,6aR)-3-[(3R)-1,1-dioxothiolan-3-yl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione
PubChem CID11899969
Molecular FormulaC9H13NO4S4
Molecular Weight327.47 g/mol
Exact Mass326.97
IUPAC Name(3aR,6aR)-3-[(3R)-1,1-dioxothiolan-3-yl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione
SMILESO=S1(=O)CC[C@@H](N2C(=S)S[C@H]3CS(=O)(=O)C[C@H]32)C1
InChIInChI=1S/C9H13NO4S4/c11-17(12)2-1-6(3-17)10-7-4-18(13,14)5-8(7)16-9(10)15/h6-8H,1-5H2/t6-,7-,8+/m1/s1
InChIKeyDBENEADLWSFRQB-PRJMDXOYSA-N
XLogP-0.33
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,6aR)-3-[(3R)-1,1-dioxothiolan-3-yl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione with MolForge

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Related Compounds

3-(1,1-dioxothiolan-3-yl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione
CID 3093522
3-[(3R)-1,1-dioxothiolan-3-yl]imidazolidine-2,4-dione
CID 51721408
(6aS)-3-[(3S)-1,1-dioxothiolan-3-yl]-5,5-dioxo-6,6a-dihydrothieno[3,4-d][1,3]thiazole-2-thione
CID 7008778
(3aR,6aS)-3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione
CID 7041660
(3aR,6aS)-3-(3-hydroxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione
CID 7041663
3-(1,1-dioxothiolan-3-yl)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2873463
3-cyclohexyl-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 3832144
3-(1,1-dioxothian-3-yl)imidazolidine-2,4-dione
CID 103936410
3-(3-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione
CID 3316268
8-(1,1-dioxothiolan-3-yl)-8-azabicyclo[3.2.1]octan-3-one
CID 62739939
3-(1,1-dioxothiolan-3-yl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2843792
(5Z)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1379471

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-3-[(3R)-1,1-dioxothiolan-3-yl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione?
The IUPAC name of (3aR,6aR)-3-[(3R)-1,1-dioxothiolan-3-yl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione (CID 11899969) is (3aR,6aR)-3-[(3R)-1,1-dioxothiolan-3-yl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione.
What is the SMILES notation for (3aR,6aR)-3-[(3R)-1,1-dioxothiolan-3-yl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione?
The canonical SMILES for (3aR,6aR)-3-[(3R)-1,1-dioxothiolan-3-yl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione is O=S1(=O)CC[C@@H](N2C(=S)S[C@H]3CS(=O)(=O)C[C@H]32)C1.
What is the InChIKey of (3aR,6aR)-3-[(3R)-1,1-dioxothiolan-3-yl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione?
The InChIKey is DBENEADLWSFRQB-PRJMDXOYSA-N. The full InChI is InChI=1S/C9H13NO4S4/c11-17(12)2-1-6(3-17)10-7-4-18(13,14)5-8(7)16-9(10)15/h6-8H,1-5H2/t6-,7-,8+/m1/s1.
What are the key properties of (3aR,6aR)-3-[(3R)-1,1-dioxothiolan-3-yl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione?
(3aR,6aR)-3-[(3R)-1,1-dioxothiolan-3-yl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione has a molecular weight of 327.47 g/mol, XLogP of -0.33, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-3-[(3R)-1,1-dioxothiolan-3-yl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione is sourced from PubChem (CID 11899969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).