S-ethyl 2-methylsulfonylpropanethioate

C6H12O3S2 — CID 15834329

IUPACS-ethyl 2-methylsulfonylpropanethioate
SMILESCCSC(=O)C(C)S(C)(=O)=O
InChIInChI=1S/C6H12O3S2/c1-4-10-6(7)5(2)11(3,8)9/h5H,4H2,1-3H3
InChIKeyZGQXCAONMDBHNM-UHFFFAOYSA-N
MW196.29 g/mol
LogP0.70
Rot. Bonds3

About S-ethyl 2-methylsulfonylpropanethioate

S-ethyl 2-methylsulfonylpropanethioate (PubChem CID 15834329) has the molecular formula C6H12O3S2 and a molecular weight of 196.29 g/mol. Its IUPAC name is S-ethyl 2-methylsulfonylpropanethioate.

Molecular Properties

Compound NameS-ethyl 2-methylsulfonylpropanethioate
PubChem CID15834329
Molecular FormulaC6H12O3S2
Molecular Weight196.29 g/mol
Exact Mass196.02
IUPAC NameS-ethyl 2-methylsulfonylpropanethioate
SMILESCCSC(=O)C(C)S(C)(=O)=O
InChIInChI=1S/C6H12O3S2/c1-4-10-6(7)5(2)11(3,8)9/h5H,4H2,1-3H3
InChIKeyZGQXCAONMDBHNM-UHFFFAOYSA-N
XLogP0.70
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 50.70
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-ethyl 2-methylsulfonylpropanethioate?
The IUPAC name of S-ethyl 2-methylsulfonylpropanethioate (CID 15834329) is S-ethyl 2-methylsulfonylpropanethioate.
What is the SMILES notation for S-ethyl 2-methylsulfonylpropanethioate?
The canonical SMILES for S-ethyl 2-methylsulfonylpropanethioate is CCSC(=O)C(C)S(C)(=O)=O.
What is the InChIKey of S-ethyl 2-methylsulfonylpropanethioate?
The InChIKey is ZGQXCAONMDBHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S2/c1-4-10-6(7)5(2)11(3,8)9/h5H,4H2,1-3H3.
What are the key properties of S-ethyl 2-methylsulfonylpropanethioate?
S-ethyl 2-methylsulfonylpropanethioate has a molecular weight of 196.29 g/mol, XLogP of 0.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 2-methylsulfonylpropanethioate is sourced from PubChem (CID 15834329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).