S-(methylsulfanylmethyl) ethanethioate

C4H8OS2 — CID 537504

IUPACS-(methylsulfanylmethyl) ethanethioate
SMILESCSCSC(C)=O
InChIInChI=1S/C4H8OS2/c1-4(5)7-3-6-2/h3H2,1-2H3
InChIKeyNBPHYHUSNPKGSU-UHFFFAOYSA-N
MW136.24 g/mol
LogP1.59
Rot. Bonds2

About S-(methylsulfanylmethyl) ethanethioate

S-(methylsulfanylmethyl) ethanethioate (PubChem CID 537504) has the molecular formula C4H8OS2 and a molecular weight of 136.24 g/mol. Its IUPAC name is S-(methylsulfanylmethyl) ethanethioate.

Molecular Properties

Compound NameS-(methylsulfanylmethyl) ethanethioate
PubChem CID537504
Molecular FormulaC4H8OS2
Molecular Weight136.24 g/mol
Exact Mass136.00
IUPAC NameS-(methylsulfanylmethyl) ethanethioate
SMILESCSCSC(C)=O
InChIInChI=1S/C4H8OS2/c1-4(5)7-3-6-2/h3H2,1-2H3
InChIKeyNBPHYHUSNPKGSU-UHFFFAOYSA-N
XLogP1.59
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 ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-(methylsulfanylmethyl) ethanethioate 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-(methylsulfanylmethyl) ethanethioate?
The IUPAC name of S-(methylsulfanylmethyl) ethanethioate (CID 537504) is S-(methylsulfanylmethyl) ethanethioate.
What is the SMILES notation for S-(methylsulfanylmethyl) ethanethioate?
The canonical SMILES for S-(methylsulfanylmethyl) ethanethioate is CSCSC(C)=O.
What is the InChIKey of S-(methylsulfanylmethyl) ethanethioate?
The InChIKey is NBPHYHUSNPKGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8OS2/c1-4(5)7-3-6-2/h3H2,1-2H3.
What are the key properties of S-(methylsulfanylmethyl) ethanethioate?
S-(methylsulfanylmethyl) ethanethioate has a molecular weight of 136.24 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(methylsulfanylmethyl) ethanethioate is sourced from PubChem (CID 537504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).