ethyl 2-ethylsulfanylcarbothioyloxyacetate

C7H12O3S2 — CID 11805921

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

About ethyl 2-ethylsulfanylcarbothioyloxyacetate

ethyl 2-ethylsulfanylcarbothioyloxyacetate (PubChem CID 11805921) has the molecular formula C7H12O3S2 and a molecular weight of 208.30 g/mol. Its IUPAC name is ethyl 2-ethylsulfanylcarbothioyloxyacetate.

Molecular Properties

Compound Nameethyl 2-ethylsulfanylcarbothioyloxyacetate
PubChem CID11805921
Molecular FormulaC7H12O3S2
Molecular Weight208.30 g/mol
Exact Mass208.02
IUPAC Nameethyl 2-ethylsulfanylcarbothioyloxyacetate
SMILESCCOC(=O)COC(=S)SCC
InChIInChI=1S/C7H12O3S2/c1-3-9-6(8)5-10-7(11)12-4-2/h3-5H2,1-2H3
InChIKeyVURHMZKNOBUMRI-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'}

Analyze ethyl 2-ethylsulfanylcarbothioyloxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 2-(ethoxycarbonothioylthio)acetate
CID 11447120
2-Ethylsulfanylcarbothioyloxyacetic acid
CID 13360792
Diethyl thiooxalate
CID 85832791
2-Thioglycolic acid ethyl ester
CID 129778390
Ethyl 2-ethanethioyloxyacetate
CID 10942768
1,4-Dioxa-7,10-dithiacyclododecane-2,3-dione
CID 16104526
Methyl methoxy[(2-sulfanylethyl)sulfanyl]acetate
CID 91703918
Ethyl 1,3-oxathiolane-2-carboxylate
CID 11105666
Methyl 1,3-oxathiolane-2-carboxylate
CID 15554216
2-(2-(Methylthio)ethoxy)acetic acid
CID 21069790
Acetic acid, 2-[2-(methylthio)ethoxy]-, methyl ester
CID 21069966
Methyl 2-(2-sulfanylethoxy)acetate
CID 22717347

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethylsulfanylcarbothioyloxyacetate?
The IUPAC name of ethyl 2-ethylsulfanylcarbothioyloxyacetate (CID 11805921) is ethyl 2-ethylsulfanylcarbothioyloxyacetate.
What is the SMILES notation for ethyl 2-ethylsulfanylcarbothioyloxyacetate?
The canonical SMILES for ethyl 2-ethylsulfanylcarbothioyloxyacetate is CCOC(=O)COC(=S)SCC.
What is the InChIKey of ethyl 2-ethylsulfanylcarbothioyloxyacetate?
The InChIKey is VURHMZKNOBUMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S2/c1-3-9-6(8)5-10-7(11)12-4-2/h3-5H2,1-2H3.
What are the key properties of ethyl 2-ethylsulfanylcarbothioyloxyacetate?
ethyl 2-ethylsulfanylcarbothioyloxyacetate 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-ethylsulfanylcarbothioyloxyacetate is sourced from PubChem (CID 11805921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).