ethyl 3,3-dimethoxythiane-2-carboxylate

C10H18O4S — CID 54184102

IUPACethyl 3,3-dimethoxythiane-2-carboxylate
SMILESCCOC(=O)C1SCCCC1(OC)OC
InChIInChI=1S/C10H18O4S/c1-4-14-9(11)8-10(12-2,13-3)6-5-7-15-8/h8H,4-7H2,1-3H3
InChIKeyPDWWFBCKZZYCIV-UHFFFAOYSA-N
MW234.32 g/mol
LogP1.43
Rot. Bonds4

About ethyl 3,3-dimethoxythiane-2-carboxylate

ethyl 3,3-dimethoxythiane-2-carboxylate (PubChem CID 54184102) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is ethyl 3,3-dimethoxythiane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,3-dimethoxythiane-2-carboxylate
PubChem CID54184102
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Nameethyl 3,3-dimethoxythiane-2-carboxylate
SMILESCCOC(=O)C1SCCCC1(OC)OC
InChIInChI=1S/C10H18O4S/c1-4-14-9(11)8-10(12-2,13-3)6-5-7-15-8/h8H,4-7H2,1-3H3
InChIKeyPDWWFBCKZZYCIV-UHFFFAOYSA-N
XLogP1.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethoxythiane-2-carboxylate?
The IUPAC name of ethyl 3,3-dimethoxythiane-2-carboxylate (CID 54184102) is ethyl 3,3-dimethoxythiane-2-carboxylate.
What is the SMILES notation for ethyl 3,3-dimethoxythiane-2-carboxylate?
The canonical SMILES for ethyl 3,3-dimethoxythiane-2-carboxylate is CCOC(=O)C1SCCCC1(OC)OC.
What is the InChIKey of ethyl 3,3-dimethoxythiane-2-carboxylate?
The InChIKey is PDWWFBCKZZYCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S/c1-4-14-9(11)8-10(12-2,13-3)6-5-7-15-8/h8H,4-7H2,1-3H3.
What are the key properties of ethyl 3,3-dimethoxythiane-2-carboxylate?
ethyl 3,3-dimethoxythiane-2-carboxylate has a molecular weight of 234.32 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethoxythiane-2-carboxylate is sourced from PubChem (CID 54184102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).