S-ethyl 2-methylsulfonylethanethioate

C5H10O3S2 — CID 15834330

IUPACS-ethyl 2-methylsulfonylethanethioate
SMILESCCSC(=O)CS(C)(=O)=O
InChIInChI=1S/C5H10O3S2/c1-3-9-5(6)4-10(2,7)8/h3-4H2,1-2H3
InChIKeyJFXPZGMCAHWKGS-UHFFFAOYSA-N
MW182.27 g/mol
LogP0.31
Rot. Bonds3

About S-ethyl 2-methylsulfonylethanethioate

S-ethyl 2-methylsulfonylethanethioate (PubChem CID 15834330) has the molecular formula C5H10O3S2 and a molecular weight of 182.27 g/mol. Its IUPAC name is S-ethyl 2-methylsulfonylethanethioate.

Molecular Properties

Compound NameS-ethyl 2-methylsulfonylethanethioate
PubChem CID15834330
Molecular FormulaC5H10O3S2
Molecular Weight182.27 g/mol
Exact Mass182.01
IUPAC NameS-ethyl 2-methylsulfonylethanethioate
SMILESCCSC(=O)CS(C)(=O)=O
InChIInChI=1S/C5H10O3S2/c1-3-9-5(6)4-10(2,7)8/h3-4H2,1-2H3
InChIKeyJFXPZGMCAHWKGS-UHFFFAOYSA-N
XLogP0.31
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethane, 1-(ethylsulfonyl)-2-(methylthio)-
CID 184429
2-(Acetylthio)ethanesulfonic acid
CID 11644039
S-(Tetrahydro-1,1-dioxido-3-thienyl) ethanethioate
CID 5140745
1-Methylsulfinyl-2-(2-(methylthio)ethylsulfonyl)ethane
CID 126252
1,1'-Sulfonylbis(2-(methylthio)ethane)
CID 15089716
S-[(Methanesulfonyl)methyl] ethanethioate
CID 13262431
1-(Ethanesulfonyl)-2-(ethylsulfanyl)ethane
CID 45490176
S-(3-methylsulfonylpropyl) ethanethioate
CID 88094414
S-[(3S)-1,1-dioxothiolan-3-yl] ethanethioate
CID 2317799
S-ethyl 2-methylsulfinylethanethioate
CID 14787089
S-ethyl 2-methylsulfonylpropanethioate
CID 15834329
S-ethyl 2-methylsulfanyl-2-methylsulfonylpropanethioate
CID 15834332

Frequently Asked Questions

What is the IUPAC name of S-ethyl 2-methylsulfonylethanethioate?
The IUPAC name of S-ethyl 2-methylsulfonylethanethioate (CID 15834330) is S-ethyl 2-methylsulfonylethanethioate.
What is the SMILES notation for S-ethyl 2-methylsulfonylethanethioate?
The canonical SMILES for S-ethyl 2-methylsulfonylethanethioate is CCSC(=O)CS(C)(=O)=O.
What is the InChIKey of S-ethyl 2-methylsulfonylethanethioate?
The InChIKey is JFXPZGMCAHWKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O3S2/c1-3-9-5(6)4-10(2,7)8/h3-4H2,1-2H3.
What are the key properties of S-ethyl 2-methylsulfonylethanethioate?
S-ethyl 2-methylsulfonylethanethioate has a molecular weight of 182.27 g/mol, XLogP of 0.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 2-methylsulfonylethanethioate is sourced from PubChem (CID 15834330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).