ethyl 2-ethoxycarbothioylsulfanylacetate

C7H12O3S2 — CID 11447120

IUPACethyl 2-ethoxycarbothioylsulfanylacetate
SMILESCCOC(=O)CSC(=S)OCC
InChIInChI=1S/C7H12O3S2/c1-3-9-6(8)5-12-7(11)10-4-2/h3-5H2,1-2H3
InChIKeyRKRYBQILCOFTOM-UHFFFAOYSA-N
MW208.30 g/mol
LogP1.60
Rot. Bonds4

About ethyl 2-ethoxycarbothioylsulfanylacetate

ethyl 2-ethoxycarbothioylsulfanylacetate (PubChem CID 11447120) has the molecular formula C7H12O3S2 and a molecular weight of 208.30 g/mol. Its IUPAC name is ethyl 2-ethoxycarbothioylsulfanylacetate.

Molecular Properties

Compound Nameethyl 2-ethoxycarbothioylsulfanylacetate
PubChem CID11447120
Molecular FormulaC7H12O3S2
Molecular Weight208.30 g/mol
Exact Mass208.02
IUPAC Nameethyl 2-ethoxycarbothioylsulfanylacetate
SMILESCCOC(=O)CSC(=S)OCC
InChIInChI=1S/C7H12O3S2/c1-3-9-6(8)5-12-7(11)10-4-2/h3-5H2,1-2H3
InChIKeyRKRYBQILCOFTOM-UHFFFAOYSA-N
XLogP1.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 51.60
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-ethoxycarbothioylsulfanylacetate?
The IUPAC name of ethyl 2-ethoxycarbothioylsulfanylacetate (CID 11447120) is ethyl 2-ethoxycarbothioylsulfanylacetate.
What is the SMILES notation for ethyl 2-ethoxycarbothioylsulfanylacetate?
The canonical SMILES for ethyl 2-ethoxycarbothioylsulfanylacetate is CCOC(=O)CSC(=S)OCC.
What is the InChIKey of ethyl 2-ethoxycarbothioylsulfanylacetate?
The InChIKey is RKRYBQILCOFTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S2/c1-3-9-6(8)5-12-7(11)10-4-2/h3-5H2,1-2H3.
What are the key properties of ethyl 2-ethoxycarbothioylsulfanylacetate?
ethyl 2-ethoxycarbothioylsulfanylacetate has a molecular weight of 208.30 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxycarbothioylsulfanylacetate is sourced from PubChem (CID 11447120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).