S-(1-methylsulfonylethyl) ethanethioate

C5H10O3S2 — CID 88690896

IUPACS-(1-methylsulfonylethyl) ethanethioate
SMILESCC(=O)SC(C)S(C)(=O)=O
InChIInChI=1S/C5H10O3S2/c1-4(6)9-5(2)10(3,7)8/h5H,1-3H3
InChIKeyCSYDHFVBPBCYKG-UHFFFAOYSA-N
MW182.27 g/mol
LogP0.66
Rot. Bonds2

About S-(1-methylsulfonylethyl) ethanethioate

S-(1-methylsulfonylethyl) ethanethioate (PubChem CID 88690896) has the molecular formula C5H10O3S2 and a molecular weight of 182.27 g/mol. Its IUPAC name is S-(1-methylsulfonylethyl) ethanethioate.

Molecular Properties

Compound NameS-(1-methylsulfonylethyl) ethanethioate
PubChem CID88690896
Molecular FormulaC5H10O3S2
Molecular Weight182.27 g/mol
Exact Mass182.01
IUPAC NameS-(1-methylsulfonylethyl) ethanethioate
SMILESCC(=O)SC(C)S(C)(=O)=O
InChIInChI=1S/C5H10O3S2/c1-4(6)9-5(2)10(3,7)8/h5H,1-3H3
InChIKeyCSYDHFVBPBCYKG-UHFFFAOYSA-N
XLogP0.66
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 50.66
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-(1-methylsulfonylethyl) ethanethioate?
The IUPAC name of S-(1-methylsulfonylethyl) ethanethioate (CID 88690896) is S-(1-methylsulfonylethyl) ethanethioate.
What is the SMILES notation for S-(1-methylsulfonylethyl) ethanethioate?
The canonical SMILES for S-(1-methylsulfonylethyl) ethanethioate is CC(=O)SC(C)S(C)(=O)=O.
What is the InChIKey of S-(1-methylsulfonylethyl) ethanethioate?
The InChIKey is CSYDHFVBPBCYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O3S2/c1-4(6)9-5(2)10(3,7)8/h5H,1-3H3.
What are the key properties of S-(1-methylsulfonylethyl) ethanethioate?
S-(1-methylsulfonylethyl) ethanethioate has a molecular weight of 182.27 g/mol, XLogP of 0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1-methylsulfonylethyl) ethanethioate is sourced from PubChem (CID 88690896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).