dimethyl thiane-4,4-dicarboxylate

C9H14O4S — CID 22399604

IUPACdimethyl thiane-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCSCC1
InChIInChI=1S/C9H14O4S/c1-12-7(10)9(8(11)13-2)3-5-14-6-4-9/h3-6H2,1-2H3
InChIKeyLFPNMDQJMKJUSM-UHFFFAOYSA-N
MW218.27 g/mol
LogP0.85
Rot. Bonds2

About dimethyl thiane-4,4-dicarboxylate

dimethyl thiane-4,4-dicarboxylate (PubChem CID 22399604) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is dimethyl thiane-4,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl thiane-4,4-dicarboxylate
PubChem CID22399604
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Namedimethyl thiane-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCSCC1
InChIInChI=1S/C9H14O4S/c1-12-7(10)9(8(11)13-2)3-5-14-6-4-9/h3-6H2,1-2H3
InChIKeyLFPNMDQJMKJUSM-UHFFFAOYSA-N
XLogP0.85
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 ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl thiane-4,4-dicarboxylate?
The IUPAC name of dimethyl thiane-4,4-dicarboxylate (CID 22399604) is dimethyl thiane-4,4-dicarboxylate.
What is the SMILES notation for dimethyl thiane-4,4-dicarboxylate?
The canonical SMILES for dimethyl thiane-4,4-dicarboxylate is COC(=O)C1(C(=O)OC)CCSCC1.
What is the InChIKey of dimethyl thiane-4,4-dicarboxylate?
The InChIKey is LFPNMDQJMKJUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4S/c1-12-7(10)9(8(11)13-2)3-5-14-6-4-9/h3-6H2,1-2H3.
What are the key properties of dimethyl thiane-4,4-dicarboxylate?
dimethyl thiane-4,4-dicarboxylate has a molecular weight of 218.27 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl thiane-4,4-dicarboxylate is sourced from PubChem (CID 22399604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).