dimethyl thiane-2,6-dicarboxylate

C9H14O4S — CID 77150229

IUPACdimethyl thiane-2,6-dicarboxylate
SMILESCOC(=O)C1CCCC(C(=O)OC)S1
InChIInChI=1S/C9H14O4S/c1-12-8(10)6-4-3-5-7(14-6)9(11)13-2/h6-7H,3-5H2,1-2H3
InChIKeyKVOVPTKOFUTECT-UHFFFAOYSA-N
MW218.27 g/mol
LogP0.99
Rot. Bonds2

About dimethyl thiane-2,6-dicarboxylate

dimethyl thiane-2,6-dicarboxylate (PubChem CID 77150229) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is dimethyl thiane-2,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl thiane-2,6-dicarboxylate
PubChem CID77150229
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Namedimethyl thiane-2,6-dicarboxylate
SMILESCOC(=O)C1CCCC(C(=O)OC)S1
InChIInChI=1S/C9H14O4S/c1-12-8(10)6-4-3-5-7(14-6)9(11)13-2/h6-7H,3-5H2,1-2H3
InChIKeyKVOVPTKOFUTECT-UHFFFAOYSA-N
XLogP0.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl thiane-2,6-dicarboxylate?
The IUPAC name of dimethyl thiane-2,6-dicarboxylate (CID 77150229) is dimethyl thiane-2,6-dicarboxylate.
What is the SMILES notation for dimethyl thiane-2,6-dicarboxylate?
The canonical SMILES for dimethyl thiane-2,6-dicarboxylate is COC(=O)C1CCCC(C(=O)OC)S1.
What is the InChIKey of dimethyl thiane-2,6-dicarboxylate?
The InChIKey is KVOVPTKOFUTECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4S/c1-12-8(10)6-4-3-5-7(14-6)9(11)13-2/h6-7H,3-5H2,1-2H3.
What are the key properties of dimethyl thiane-2,6-dicarboxylate?
dimethyl thiane-2,6-dicarboxylate has a molecular weight of 218.27 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl thiane-2,6-dicarboxylate is sourced from PubChem (CID 77150229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).