S-methyl 2-methylsulfanylethanethioate

C4H8OS2 — CID 12570610

IUPACS-methyl 2-methylsulfanylethanethioate
SMILESCSCC(=O)SC
InChIInChI=1S/C4H8OS2/c1-6-3-4(5)7-2/h3H2,1-2H3
InChIKeyBZNFNEUSCSLVBJ-UHFFFAOYSA-N
MW136.24 g/mol
LogP1.24
Rot. Bonds2

About S-methyl 2-methylsulfanylethanethioate

S-methyl 2-methylsulfanylethanethioate (PubChem CID 12570610) has the molecular formula C4H8OS2 and a molecular weight of 136.24 g/mol. Its IUPAC name is S-methyl 2-methylsulfanylethanethioate.

Molecular Properties

Compound NameS-methyl 2-methylsulfanylethanethioate
PubChem CID12570610
Molecular FormulaC4H8OS2
Molecular Weight136.24 g/mol
Exact Mass136.00
IUPAC NameS-methyl 2-methylsulfanylethanethioate
SMILESCSCC(=O)SC
InChIInChI=1S/C4H8OS2/c1-6-3-4(5)7-2/h3H2,1-2H3
InChIKeyBZNFNEUSCSLVBJ-UHFFFAOYSA-N
XLogP1.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.24
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-methyl 2-methylsulfanylethanethioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-methyl 2-methylsulfanylethanethioate?
The IUPAC name of S-methyl 2-methylsulfanylethanethioate (CID 12570610) is S-methyl 2-methylsulfanylethanethioate.
What is the SMILES notation for S-methyl 2-methylsulfanylethanethioate?
The canonical SMILES for S-methyl 2-methylsulfanylethanethioate is CSCC(=O)SC.
What is the InChIKey of S-methyl 2-methylsulfanylethanethioate?
The InChIKey is BZNFNEUSCSLVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8OS2/c1-6-3-4(5)7-2/h3H2,1-2H3.
What are the key properties of S-methyl 2-methylsulfanylethanethioate?
S-methyl 2-methylsulfanylethanethioate has a molecular weight of 136.24 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 2-methylsulfanylethanethioate is sourced from PubChem (CID 12570610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).