(1,1-dioxothiolan-3-yl) thieno[3,2-b][1]benzothiole-2-carboxylate

C15H12O4S3 — CID 71881511

IUPAC(1,1-dioxothiolan-3-yl) thieno[3,2-b][1]benzothiole-2-carboxylate
SMILESO=C(OC1CCS(=O)(=O)C1)c1cc2sc3ccccc3c2s1
InChIInChI=1S/C15H12O4S3/c16-15(19-9-5-6-22(17,18)8-9)13-7-12-14(21-13)10-3-1-2-4-11(10)20-12/h1-4,7,9H,5-6,8H2
InChIKeyLSYMGGLNZZXTJQ-UHFFFAOYSA-N
MW352.46 g/mol
LogP3.46
Rot. Bonds2

About (1,1-dioxothiolan-3-yl) thieno[3,2-b][1]benzothiole-2-carboxylate

(1,1-dioxothiolan-3-yl) thieno[3,2-b][1]benzothiole-2-carboxylate (PubChem CID 71881511) has the molecular formula C15H12O4S3 and a molecular weight of 352.46 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl) thieno[3,2-b][1]benzothiole-2-carboxylate.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl) thieno[3,2-b][1]benzothiole-2-carboxylate
PubChem CID71881511
Molecular FormulaC15H12O4S3
Molecular Weight352.46 g/mol
Exact Mass351.99
IUPAC Name(1,1-dioxothiolan-3-yl) thieno[3,2-b][1]benzothiole-2-carboxylate
SMILESO=C(OC1CCS(=O)(=O)C1)c1cc2sc3ccccc3c2s1
InChIInChI=1S/C15H12O4S3/c16-15(19-9-5-6-22(17,18)8-9)13-7-12-14(21-13)10-3-1-2-4-11(10)20-12/h1-4,7,9H,5-6,8H2
InChIKeyLSYMGGLNZZXTJQ-UHFFFAOYSA-N
XLogP3.46
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1,1-dioxothiolan-3-yl) thieno[3,2-b][1]benzothiole-2-carboxylate with MolForge

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Related Compounds

N'-(1,1-dioxothiolane-3-carbonyl)thieno[3,2-b][1]benzothiole-2-carbohydrazide
CID 56809273
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] thieno[3,2-b][1]benzothiole-2-carboxylate
CID 55424839
(1,1-dioxothiolan-3-yl) 5-tert-butylthiophene-2-carboxylate
CID 86779390
ethyl thieno[3,2-b][1]benzothiole-2-carboxylate
CID 56691109
N-cyclopentylthieno[3,2-b][1]benzothiole-2-carboxamide
CID 24502669
N-(cyclobutylmethyl)thieno[3,2-b][1]benzothiole-2-carboxamide
CID 33377513
bis(1,1-dioxothiolan-3-yl) carbonate
CID 2835679
[(3S)-1,1-dioxothiolan-3-yl] 4-methylbenzoate
CID 40530092
[4-(methylamino)piperidin-1-yl]-thieno[3,2-b][1]benzothiol-2-ylmethanone
CID 119562691
(1,1-dioxothiolan-3-yl) 4-(1,3-benzothiazol-2-yl)butanoate
CID 51133565
(1-morpholin-4-yl-1-oxopropan-2-yl) thieno[3,2-b][1]benzothiole-2-carboxylate
CID 55424809
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)thieno[3,2-b][1]benzothiole-2-carboxamide
CID 24647533

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl) thieno[3,2-b][1]benzothiole-2-carboxylate?
The IUPAC name of (1,1-dioxothiolan-3-yl) thieno[3,2-b][1]benzothiole-2-carboxylate (CID 71881511) is (1,1-dioxothiolan-3-yl) thieno[3,2-b][1]benzothiole-2-carboxylate.
What is the SMILES notation for (1,1-dioxothiolan-3-yl) thieno[3,2-b][1]benzothiole-2-carboxylate?
The canonical SMILES for (1,1-dioxothiolan-3-yl) thieno[3,2-b][1]benzothiole-2-carboxylate is O=C(OC1CCS(=O)(=O)C1)c1cc2sc3ccccc3c2s1.
What is the InChIKey of (1,1-dioxothiolan-3-yl) thieno[3,2-b][1]benzothiole-2-carboxylate?
The InChIKey is LSYMGGLNZZXTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O4S3/c16-15(19-9-5-6-22(17,18)8-9)13-7-12-14(21-13)10-3-1-2-4-11(10)20-12/h1-4,7,9H,5-6,8H2.
What are the key properties of (1,1-dioxothiolan-3-yl) thieno[3,2-b][1]benzothiole-2-carboxylate?
(1,1-dioxothiolan-3-yl) thieno[3,2-b][1]benzothiole-2-carboxylate has a molecular weight of 352.46 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl) thieno[3,2-b][1]benzothiole-2-carboxylate is sourced from PubChem (CID 71881511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).