dimethyl 1,1-dioxothiane-2,3-dicarboxylate

C9H14O6S — CID 123275552

IUPACdimethyl 1,1-dioxothiane-2,3-dicarboxylate
SMILESCOC(=O)C1CCCS(=O)(=O)C1C(=O)OC
InChIInChI=1S/C9H14O6S/c1-14-8(10)6-4-3-5-16(12,13)7(6)9(11)15-2/h6-7H,3-5H2,1-2H3
InChIKeyZWXJANNXIDMYSY-UHFFFAOYSA-N
MW250.27 g/mol
LogP-0.47
Rot. Bonds2

About dimethyl 1,1-dioxothiane-2,3-dicarboxylate

dimethyl 1,1-dioxothiane-2,3-dicarboxylate (PubChem CID 123275552) has the molecular formula C9H14O6S and a molecular weight of 250.27 g/mol. Its IUPAC name is dimethyl 1,1-dioxothiane-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,1-dioxothiane-2,3-dicarboxylate
PubChem CID123275552
Molecular FormulaC9H14O6S
Molecular Weight250.27 g/mol
Exact Mass250.05
IUPAC Namedimethyl 1,1-dioxothiane-2,3-dicarboxylate
SMILESCOC(=O)C1CCCS(=O)(=O)C1C(=O)OC
InChIInChI=1S/C9H14O6S/c1-14-8(10)6-4-3-5-16(12,13)7(6)9(11)15-2/h6-7H,3-5H2,1-2H3
InChIKeyZWXJANNXIDMYSY-UHFFFAOYSA-N
XLogP-0.47
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 5-0.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S,3R)-3-ethyl-1,1-dioxothiane-2-carboxylate
CID 101497185
methyl (2R,3R)-3-methyl-1,1-dioxothiane-2-carboxylate
CID 102192460
tert-butyl (2R,3R)-3-methyl-1,1-dioxothiane-2-carboxylate
CID 102192463
Methyl 2-(1,1-dioxothian-3-yl)-2-fluoroacetate
CID 105481726
Methyl 3-(1,1-dioxothian-3-yl)-2-fluoropropanoate
CID 105500269
Methyl 3-(1,1-dioxothian-4-yl)-2-fluoropropanoate
CID 105500270
Methyl 2-(1,1-dioxothian-3-yl)-2,2-difluoroacetate
CID 105503599
Methyl 3-(1,1-dioxothian-4-yl)-2,2-difluoropropanoate
CID 105511717
Methyl 3-(4-fluoro-1,1-dioxothian-3-yl)propanoate
CID 105530107
Methyl 2-(4-fluoro-1,1-dioxothian-3-yl)acetate
CID 105530117
Methyl 2-(4,4-difluoro-1,1-dioxothian-3-yl)acetate
CID 105530118
Methyl 3-(3-fluoro-1,1-dioxothian-4-yl)propanoate
CID 105530171

Frequently Asked Questions

What is the IUPAC name of dimethyl 1,1-dioxothiane-2,3-dicarboxylate?
The IUPAC name of dimethyl 1,1-dioxothiane-2,3-dicarboxylate (CID 123275552) is dimethyl 1,1-dioxothiane-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1,1-dioxothiane-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1,1-dioxothiane-2,3-dicarboxylate is COC(=O)C1CCCS(=O)(=O)C1C(=O)OC.
What is the InChIKey of dimethyl 1,1-dioxothiane-2,3-dicarboxylate?
The InChIKey is ZWXJANNXIDMYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O6S/c1-14-8(10)6-4-3-5-16(12,13)7(6)9(11)15-2/h6-7H,3-5H2,1-2H3.
What are the key properties of dimethyl 1,1-dioxothiane-2,3-dicarboxylate?
dimethyl 1,1-dioxothiane-2,3-dicarboxylate has a molecular weight of 250.27 g/mol, XLogP of -0.47, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,1-dioxothiane-2,3-dicarboxylate is sourced from PubChem (CID 123275552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).