ethyl 2-(2-methyl-5-prop-1-en-2-ylthiolan-2-yl)acetate

C12H20O2S — CID 141469366

IUPACethyl 2-(2-methyl-5-prop-1-en-2-ylthiolan-2-yl)acetate
SMILESC=C(C)C1CCC(C)(CC(=O)OCC)S1
InChIInChI=1S/C12H20O2S/c1-5-14-11(13)8-12(4)7-6-10(15-12)9(2)3/h10H,2,5-8H2,1,3-4H3
InChIKeyNGIOBQZIBDODFD-UHFFFAOYSA-N
MW228.36 g/mol
LogP3.17
Rot. Bonds4

About ethyl 2-(2-methyl-5-prop-1-en-2-ylthiolan-2-yl)acetate

ethyl 2-(2-methyl-5-prop-1-en-2-ylthiolan-2-yl)acetate (PubChem CID 141469366) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is ethyl 2-(2-methyl-5-prop-1-en-2-ylthiolan-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-methyl-5-prop-1-en-2-ylthiolan-2-yl)acetate
PubChem CID141469366
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Nameethyl 2-(2-methyl-5-prop-1-en-2-ylthiolan-2-yl)acetate
SMILESC=C(C)C1CCC(C)(CC(=O)OCC)S1
InChIInChI=1S/C12H20O2S/c1-5-14-11(13)8-12(4)7-6-10(15-12)9(2)3/h10H,2,5-8H2,1,3-4H3
InChIKeyNGIOBQZIBDODFD-UHFFFAOYSA-N
XLogP3.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methyl-5-prop-1-en-2-ylthiolan-2-yl)acetate?
The IUPAC name of ethyl 2-(2-methyl-5-prop-1-en-2-ylthiolan-2-yl)acetate (CID 141469366) is ethyl 2-(2-methyl-5-prop-1-en-2-ylthiolan-2-yl)acetate.
What is the SMILES notation for ethyl 2-(2-methyl-5-prop-1-en-2-ylthiolan-2-yl)acetate?
The canonical SMILES for ethyl 2-(2-methyl-5-prop-1-en-2-ylthiolan-2-yl)acetate is C=C(C)C1CCC(C)(CC(=O)OCC)S1.
What is the InChIKey of ethyl 2-(2-methyl-5-prop-1-en-2-ylthiolan-2-yl)acetate?
The InChIKey is NGIOBQZIBDODFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S/c1-5-14-11(13)8-12(4)7-6-10(15-12)9(2)3/h10H,2,5-8H2,1,3-4H3.
What are the key properties of ethyl 2-(2-methyl-5-prop-1-en-2-ylthiolan-2-yl)acetate?
ethyl 2-(2-methyl-5-prop-1-en-2-ylthiolan-2-yl)acetate has a molecular weight of 228.36 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methyl-5-prop-1-en-2-ylthiolan-2-yl)acetate is sourced from PubChem (CID 141469366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).