(6aS)-3-[(3S)-1,1-dioxothiolan-3-yl]-5,5-dioxo-6,6a-dihydrothieno[3,4-d][1,3]thiazole-2-thione

C9H11NO4S4 — CID 7008778

IUPAC(6aS)-3-[(3S)-1,1-dioxothiolan-3-yl]-5,5-dioxo-6,6a-dihydrothieno[3,4-d][1,3]thiazole-2-thione
SMILESO=S1(=O)C=C2[C@@H](C1)SC(=S)N2[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C9H11NO4S4/c11-17(12)2-1-6(3-17)10-7-4-18(13,14)5-8(7)16-9(10)15/h4,6,8H,1-3,5H2/t6-,8+/m0/s1
InChIKeyFPEXFXWVTCTXPU-POYBYMJQSA-N
MW325.46 g/mol
LogP0.15
Rot. Bonds1

About (6aS)-3-[(3S)-1,1-dioxothiolan-3-yl]-5,5-dioxo-6,6a-dihydrothieno[3,4-d][1,3]thiazole-2-thione

(6aS)-3-[(3S)-1,1-dioxothiolan-3-yl]-5,5-dioxo-6,6a-dihydrothieno[3,4-d][1,3]thiazole-2-thione (PubChem CID 7008778) has the molecular formula C9H11NO4S4 and a molecular weight of 325.46 g/mol. Its IUPAC name is (6aS)-3-[(3S)-1,1-dioxothiolan-3-yl]-5,5-dioxo-6,6a-dihydrothieno[3,4-d][1,3]thiazole-2-thione.

Molecular Properties

Compound Name(6aS)-3-[(3S)-1,1-dioxothiolan-3-yl]-5,5-dioxo-6,6a-dihydrothieno[3,4-d][1,3]thiazole-2-thione
PubChem CID7008778
Molecular FormulaC9H11NO4S4
Molecular Weight325.46 g/mol
Exact Mass324.96
IUPAC Name(6aS)-3-[(3S)-1,1-dioxothiolan-3-yl]-5,5-dioxo-6,6a-dihydrothieno[3,4-d][1,3]thiazole-2-thione
SMILESO=S1(=O)C=C2[C@@H](C1)SC(=S)N2[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C9H11NO4S4/c11-17(12)2-1-6(3-17)10-7-4-18(13,14)5-8(7)16-9(10)15/h4,6,8H,1-3,5H2/t6-,8+/m0/s1
InChIKeyFPEXFXWVTCTXPU-POYBYMJQSA-N
XLogP0.15
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
(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
3-[(3R)-1,1-dioxothiolan-3-yl]imidazolidine-2,4-dione
CID 51721408
3-(1,1-dioxothiolan-3-yl)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2873463
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
3-(1,1-dioxothiolan-3-yl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2843618
(5Z)-5-[[(1S)-cyclohex-3-en-1-yl]methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7365786
(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 11947603
(5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 44884534
3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 3851597
(1R,2R,6S,7R)-4-[(3R)-1,1-dioxothiolan-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98104696

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[(3S)-1,1-dioxothiolan-3-yl]-5,5-dioxo-6,6a-dihydrothieno[3,4-d][1,3]thiazole-2-thione?
The IUPAC name of (6aS)-3-[(3S)-1,1-dioxothiolan-3-yl]-5,5-dioxo-6,6a-dihydrothieno[3,4-d][1,3]thiazole-2-thione (CID 7008778) is (6aS)-3-[(3S)-1,1-dioxothiolan-3-yl]-5,5-dioxo-6,6a-dihydrothieno[3,4-d][1,3]thiazole-2-thione.
What is the SMILES notation for (6aS)-3-[(3S)-1,1-dioxothiolan-3-yl]-5,5-dioxo-6,6a-dihydrothieno[3,4-d][1,3]thiazole-2-thione?
The canonical SMILES for (6aS)-3-[(3S)-1,1-dioxothiolan-3-yl]-5,5-dioxo-6,6a-dihydrothieno[3,4-d][1,3]thiazole-2-thione is O=S1(=O)C=C2[C@@H](C1)SC(=S)N2[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (6aS)-3-[(3S)-1,1-dioxothiolan-3-yl]-5,5-dioxo-6,6a-dihydrothieno[3,4-d][1,3]thiazole-2-thione?
The InChIKey is FPEXFXWVTCTXPU-POYBYMJQSA-N. The full InChI is InChI=1S/C9H11NO4S4/c11-17(12)2-1-6(3-17)10-7-4-18(13,14)5-8(7)16-9(10)15/h4,6,8H,1-3,5H2/t6-,8+/m0/s1.
What are the key properties of (6aS)-3-[(3S)-1,1-dioxothiolan-3-yl]-5,5-dioxo-6,6a-dihydrothieno[3,4-d][1,3]thiazole-2-thione?
(6aS)-3-[(3S)-1,1-dioxothiolan-3-yl]-5,5-dioxo-6,6a-dihydrothieno[3,4-d][1,3]thiazole-2-thione has a molecular weight of 325.46 g/mol, XLogP of 0.15, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-[(3S)-1,1-dioxothiolan-3-yl]-5,5-dioxo-6,6a-dihydrothieno[3,4-d][1,3]thiazole-2-thione is sourced from PubChem (CID 7008778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).