methyl 2-methylsulfinylethanedithioate

C4H8OS3 — CID 15566696

IUPACmethyl 2-methylsulfinylethanedithioate
SMILESCSC(=S)CS(C)=O
InChIInChI=1S/C4H8OS3/c1-7-4(6)3-8(2)5/h3H2,1-2H3
InChIKeyGJLMTWVYGFLVHO-UHFFFAOYSA-N
MW168.31 g/mol
LogP1.06
Rot. Bonds2

About methyl 2-methylsulfinylethanedithioate

methyl 2-methylsulfinylethanedithioate (PubChem CID 15566696) has the molecular formula C4H8OS3 and a molecular weight of 168.31 g/mol. Its IUPAC name is methyl 2-methylsulfinylethanedithioate.

Molecular Properties

Compound Namemethyl 2-methylsulfinylethanedithioate
PubChem CID15566696
Molecular FormulaC4H8OS3
Molecular Weight168.31 g/mol
Exact Mass167.97
IUPAC Namemethyl 2-methylsulfinylethanedithioate
SMILESCSC(=S)CS(C)=O
InChIInChI=1S/C4H8OS3/c1-7-4(6)3-8(2)5/h3H2,1-2H3
InChIKeyGJLMTWVYGFLVHO-UHFFFAOYSA-N
XLogP1.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.31
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-methylsulfinylethanedithioate 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

Diethyl sulfoxide
CID 6263
1-Ethylsulfinylsulfanylethane
CID 229427
Ethane, (methylsulfinyl)-
CID 121148
Ethyl (ethylthio)methyl sulphoxide
CID 3015888
Sulfoxide, isopropyl methyl
CID 139683
Methyl 2-propan-2-ylsulfinylethanedithioate
CID 100979294
Methyl 2-tert-butylsulfinylethanedithioate
CID 100979296
1,2-Bis(methylsulfinyl)ethane
CID 6333864
1,2-Bis(ethylsulfinyl)ethane
CID 6377095
1-Methylsulfanyl-1-methylsulfinylethane
CID 12426217
Ethane, 1-(ethylsulfinyl)-2-(methylthio)-
CID 184430
1-Methylsulfanyl-2-methylsulfinylethane
CID 12462228

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylsulfinylethanedithioate?
The IUPAC name of methyl 2-methylsulfinylethanedithioate (CID 15566696) is methyl 2-methylsulfinylethanedithioate.
What is the SMILES notation for methyl 2-methylsulfinylethanedithioate?
The canonical SMILES for methyl 2-methylsulfinylethanedithioate is CSC(=S)CS(C)=O.
What is the InChIKey of methyl 2-methylsulfinylethanedithioate?
The InChIKey is GJLMTWVYGFLVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8OS3/c1-7-4(6)3-8(2)5/h3H2,1-2H3.
What are the key properties of methyl 2-methylsulfinylethanedithioate?
methyl 2-methylsulfinylethanedithioate has a molecular weight of 168.31 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylsulfinylethanedithioate is sourced from PubChem (CID 15566696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).