O-ethyl 2-ethenylsulfinylethylsulfanylmethanethioate

C7H12O2S3 — CID 11506847

IUPACO-ethyl 2-ethenylsulfinylethylsulfanylmethanethioate
SMILESC=CS(=O)CCSC(=S)OCC
InChIInChI=1S/C7H12O2S3/c1-3-9-7(10)11-5-6-12(8)4-2/h4H,2-3,5-6H2,1H3
InChIKeyQACHOHCNYWVSNT-UHFFFAOYSA-N
MW224.37 g/mol
LogP1.93
Rot. Bonds5

About O-ethyl 2-ethenylsulfinylethylsulfanylmethanethioate

O-ethyl 2-ethenylsulfinylethylsulfanylmethanethioate (PubChem CID 11506847) has the molecular formula C7H12O2S3 and a molecular weight of 224.37 g/mol. Its IUPAC name is O-ethyl 2-ethenylsulfinylethylsulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl 2-ethenylsulfinylethylsulfanylmethanethioate
PubChem CID11506847
Molecular FormulaC7H12O2S3
Molecular Weight224.37 g/mol
Exact Mass224.00
IUPAC NameO-ethyl 2-ethenylsulfinylethylsulfanylmethanethioate
SMILESC=CS(=O)CCSC(=S)OCC
InChIInChI=1S/C7H12O2S3/c1-3-9-7(10)11-5-6-12(8)4-2/h4H,2-3,5-6H2,1H3
InChIKeyQACHOHCNYWVSNT-UHFFFAOYSA-N
XLogP1.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 O-ethyl 2-ethenylsulfinylethylsulfanylmethanethioate?
The IUPAC name of O-ethyl 2-ethenylsulfinylethylsulfanylmethanethioate (CID 11506847) is O-ethyl 2-ethenylsulfinylethylsulfanylmethanethioate.
What is the SMILES notation for O-ethyl 2-ethenylsulfinylethylsulfanylmethanethioate?
The canonical SMILES for O-ethyl 2-ethenylsulfinylethylsulfanylmethanethioate is C=CS(=O)CCSC(=S)OCC.
What is the InChIKey of O-ethyl 2-ethenylsulfinylethylsulfanylmethanethioate?
The InChIKey is QACHOHCNYWVSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S3/c1-3-9-7(10)11-5-6-12(8)4-2/h4H,2-3,5-6H2,1H3.
What are the key properties of O-ethyl 2-ethenylsulfinylethylsulfanylmethanethioate?
O-ethyl 2-ethenylsulfinylethylsulfanylmethanethioate has a molecular weight of 224.37 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 2-ethenylsulfinylethylsulfanylmethanethioate is sourced from PubChem (CID 11506847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).