S-(methylsulfonylmethyl) ethanethioate

C4H8O3S2 — CID 13262431

IUPACS-(methylsulfonylmethyl) ethanethioate
SMILESCC(=O)SCS(C)(=O)=O
InChIInChI=1S/C4H8O3S2/c1-4(5)8-3-9(2,6)7/h3H2,1-2H3
InChIKeyYMKPEFVAHZAIKD-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.27
Rot. Bonds2

About S-(methylsulfonylmethyl) ethanethioate

S-(methylsulfonylmethyl) ethanethioate (PubChem CID 13262431) has the molecular formula C4H8O3S2 and a molecular weight of 168.24 g/mol. Its IUPAC name is S-(methylsulfonylmethyl) ethanethioate.

Molecular Properties

Compound NameS-(methylsulfonylmethyl) ethanethioate
PubChem CID13262431
Molecular FormulaC4H8O3S2
Molecular Weight168.24 g/mol
Exact Mass167.99
IUPAC NameS-(methylsulfonylmethyl) ethanethioate
SMILESCC(=O)SCS(C)(=O)=O
InChIInChI=1S/C4H8O3S2/c1-4(5)8-3-9(2,6)7/h3H2,1-2H3
InChIKeyYMKPEFVAHZAIKD-UHFFFAOYSA-N
XLogP0.27
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(methylsulfonylmethyl) ethanethioate?
The IUPAC name of S-(methylsulfonylmethyl) ethanethioate (CID 13262431) is S-(methylsulfonylmethyl) ethanethioate.
What is the SMILES notation for S-(methylsulfonylmethyl) ethanethioate?
The canonical SMILES for S-(methylsulfonylmethyl) ethanethioate is CC(=O)SCS(C)(=O)=O.
What is the InChIKey of S-(methylsulfonylmethyl) ethanethioate?
The InChIKey is YMKPEFVAHZAIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O3S2/c1-4(5)8-3-9(2,6)7/h3H2,1-2H3.
What are the key properties of S-(methylsulfonylmethyl) ethanethioate?
S-(methylsulfonylmethyl) ethanethioate has a molecular weight of 168.24 g/mol, XLogP of 0.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(methylsulfonylmethyl) ethanethioate is sourced from PubChem (CID 13262431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).