ethyl 2-methylsulfinylethanedithioate

C5H10OS3 — CID 15566697

IUPACethyl 2-methylsulfinylethanedithioate
SMILESCCSC(=S)CS(C)=O
InChIInChI=1S/C5H10OS3/c1-3-8-5(7)4-9(2)6/h3-4H2,1-2H3
InChIKeyQLAGPLXUSUVMON-UHFFFAOYSA-N
MW182.33 g/mol
LogP1.45
Rot. Bonds3

About ethyl 2-methylsulfinylethanedithioate

ethyl 2-methylsulfinylethanedithioate (PubChem CID 15566697) has the molecular formula C5H10OS3 and a molecular weight of 182.33 g/mol. Its IUPAC name is ethyl 2-methylsulfinylethanedithioate.

Molecular Properties

Compound Nameethyl 2-methylsulfinylethanedithioate
PubChem CID15566697
Molecular FormulaC5H10OS3
Molecular Weight182.33 g/mol
Exact Mass181.99
IUPAC Nameethyl 2-methylsulfinylethanedithioate
SMILESCCSC(=S)CS(C)=O
InChIInChI=1S/C5H10OS3/c1-3-8-5(7)4-9(2)6/h3-4H2,1-2H3
InChIKeyQLAGPLXUSUVMON-UHFFFAOYSA-N
XLogP1.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.33
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methylsulfinylethanedithioate?
The IUPAC name of ethyl 2-methylsulfinylethanedithioate (CID 15566697) is ethyl 2-methylsulfinylethanedithioate.
What is the SMILES notation for ethyl 2-methylsulfinylethanedithioate?
The canonical SMILES for ethyl 2-methylsulfinylethanedithioate is CCSC(=S)CS(C)=O.
What is the InChIKey of ethyl 2-methylsulfinylethanedithioate?
The InChIKey is QLAGPLXUSUVMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10OS3/c1-3-8-5(7)4-9(2)6/h3-4H2,1-2H3.
What are the key properties of ethyl 2-methylsulfinylethanedithioate?
ethyl 2-methylsulfinylethanedithioate has a molecular weight of 182.33 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylsulfinylethanedithioate is sourced from PubChem (CID 15566697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).