ethyl 2-ethoxycarbothioylsulfanylpropanoate

C8H14O3S2 — CID 12550531

IUPACethyl 2-ethoxycarbothioylsulfanylpropanoate
SMILESCCOC(=O)C(C)SC(=S)OCC
InChIInChI=1S/C8H14O3S2/c1-4-10-7(9)6(3)13-8(12)11-5-2/h6H,4-5H2,1-3H3
InChIKeyGZRNLTZJAIIDLJ-UHFFFAOYSA-N
MW222.33 g/mol
LogP1.99
Rot. Bonds4

About ethyl 2-ethoxycarbothioylsulfanylpropanoate

ethyl 2-ethoxycarbothioylsulfanylpropanoate (PubChem CID 12550531) has the molecular formula C8H14O3S2 and a molecular weight of 222.33 g/mol. Its IUPAC name is ethyl 2-ethoxycarbothioylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-ethoxycarbothioylsulfanylpropanoate
PubChem CID12550531
Molecular FormulaC8H14O3S2
Molecular Weight222.33 g/mol
Exact Mass222.04
IUPAC Nameethyl 2-ethoxycarbothioylsulfanylpropanoate
SMILESCCOC(=O)C(C)SC(=S)OCC
InChIInChI=1S/C8H14O3S2/c1-4-10-7(9)6(3)13-8(12)11-5-2/h6H,4-5H2,1-3H3
InChIKeyGZRNLTZJAIIDLJ-UHFFFAOYSA-N
XLogP1.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxycarbothioylsulfanylpropanoate?
The IUPAC name of ethyl 2-ethoxycarbothioylsulfanylpropanoate (CID 12550531) is ethyl 2-ethoxycarbothioylsulfanylpropanoate.
What is the SMILES notation for ethyl 2-ethoxycarbothioylsulfanylpropanoate?
The canonical SMILES for ethyl 2-ethoxycarbothioylsulfanylpropanoate is CCOC(=O)C(C)SC(=S)OCC.
What is the InChIKey of ethyl 2-ethoxycarbothioylsulfanylpropanoate?
The InChIKey is GZRNLTZJAIIDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S2/c1-4-10-7(9)6(3)13-8(12)11-5-2/h6H,4-5H2,1-3H3.
What are the key properties of ethyl 2-ethoxycarbothioylsulfanylpropanoate?
ethyl 2-ethoxycarbothioylsulfanylpropanoate has a molecular weight of 222.33 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxycarbothioylsulfanylpropanoate is sourced from PubChem (CID 12550531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).