ethyl 10-prop-2-enyl-1,4-dioxa-9-thiaspiro[4.5]decane-10-carboxylate

C13H20O4S — CID 172612311

IUPACethyl 10-prop-2-enyl-1,4-dioxa-9-thiaspiro[4.5]decane-10-carboxylate
SMILESC=CCC1(C(=O)OCC)SCCCC12OCCO2
InChIInChI=1S/C13H20O4S/c1-3-6-12(11(14)15-4-2)13(7-5-10-18-12)16-8-9-17-13/h3H,1,4-10H2,2H3
InChIKeyDOPHJLLUIGEGTJ-UHFFFAOYSA-N
MW272.37 g/mol
LogP2.13
Rot. Bonds4

About ethyl 10-prop-2-enyl-1,4-dioxa-9-thiaspiro[4.5]decane-10-carboxylate

ethyl 10-prop-2-enyl-1,4-dioxa-9-thiaspiro[4.5]decane-10-carboxylate (PubChem CID 172612311) has the molecular formula C13H20O4S and a molecular weight of 272.37 g/mol. Its IUPAC name is ethyl 10-prop-2-enyl-1,4-dioxa-9-thiaspiro[4.5]decane-10-carboxylate.

Molecular Properties

Compound Nameethyl 10-prop-2-enyl-1,4-dioxa-9-thiaspiro[4.5]decane-10-carboxylate
PubChem CID172612311
Molecular FormulaC13H20O4S
Molecular Weight272.37 g/mol
Exact Mass272.11
IUPAC Nameethyl 10-prop-2-enyl-1,4-dioxa-9-thiaspiro[4.5]decane-10-carboxylate
SMILESC=CCC1(C(=O)OCC)SCCCC12OCCO2
InChIInChI=1S/C13H20O4S/c1-3-6-12(11(14)15-4-2)13(7-5-10-18-12)16-8-9-17-13/h3H,1,4-10H2,2H3
InChIKeyDOPHJLLUIGEGTJ-UHFFFAOYSA-N
XLogP2.13
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Ethyl 10-ethyl-1,4-dioxa-9-thiaspiro[4.5]decane-10-carboxylate
CID 172612205

Frequently Asked Questions

What is the IUPAC name of ethyl 10-prop-2-enyl-1,4-dioxa-9-thiaspiro[4.5]decane-10-carboxylate?
The IUPAC name of ethyl 10-prop-2-enyl-1,4-dioxa-9-thiaspiro[4.5]decane-10-carboxylate (CID 172612311) is ethyl 10-prop-2-enyl-1,4-dioxa-9-thiaspiro[4.5]decane-10-carboxylate.
What is the SMILES notation for ethyl 10-prop-2-enyl-1,4-dioxa-9-thiaspiro[4.5]decane-10-carboxylate?
The canonical SMILES for ethyl 10-prop-2-enyl-1,4-dioxa-9-thiaspiro[4.5]decane-10-carboxylate is C=CCC1(C(=O)OCC)SCCCC12OCCO2.
What is the InChIKey of ethyl 10-prop-2-enyl-1,4-dioxa-9-thiaspiro[4.5]decane-10-carboxylate?
The InChIKey is DOPHJLLUIGEGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4S/c1-3-6-12(11(14)15-4-2)13(7-5-10-18-12)16-8-9-17-13/h3H,1,4-10H2,2H3.
What are the key properties of ethyl 10-prop-2-enyl-1,4-dioxa-9-thiaspiro[4.5]decane-10-carboxylate?
ethyl 10-prop-2-enyl-1,4-dioxa-9-thiaspiro[4.5]decane-10-carboxylate has a molecular weight of 272.37 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-prop-2-enyl-1,4-dioxa-9-thiaspiro[4.5]decane-10-carboxylate is sourced from PubChem (CID 172612311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).