S-ethyl 2-methylsulfinylethanethioate

C5H10O2S2 — CID 14787089

IUPACS-ethyl 2-methylsulfinylethanethioate
SMILESCCSC(=O)CS(C)=O
InChIInChI=1S/C5H10O2S2/c1-3-8-5(6)4-9(2)7/h3-4H2,1-2H3
InChIKeyXKIAHKPXDUTUJI-UHFFFAOYSA-N
MW166.27 g/mol
LogP0.64
Rot. Bonds3

About S-ethyl 2-methylsulfinylethanethioate

S-ethyl 2-methylsulfinylethanethioate (PubChem CID 14787089) has the molecular formula C5H10O2S2 and a molecular weight of 166.27 g/mol. Its IUPAC name is S-ethyl 2-methylsulfinylethanethioate.

Molecular Properties

Compound NameS-ethyl 2-methylsulfinylethanethioate
PubChem CID14787089
Molecular FormulaC5H10O2S2
Molecular Weight166.27 g/mol
Exact Mass166.01
IUPAC NameS-ethyl 2-methylsulfinylethanethioate
SMILESCCSC(=O)CS(C)=O
InChIInChI=1S/C5H10O2S2/c1-3-8-5(6)4-9(2)7/h3-4H2,1-2H3
InChIKeyXKIAHKPXDUTUJI-UHFFFAOYSA-N
XLogP0.64
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.27
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methylsulfinylethanethioate?
The IUPAC name of S-ethyl 2-methylsulfinylethanethioate (CID 14787089) is S-ethyl 2-methylsulfinylethanethioate.
What is the SMILES notation for S-ethyl 2-methylsulfinylethanethioate?
The canonical SMILES for S-ethyl 2-methylsulfinylethanethioate is CCSC(=O)CS(C)=O.
What is the InChIKey of S-ethyl 2-methylsulfinylethanethioate?
The InChIKey is XKIAHKPXDUTUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2S2/c1-3-8-5(6)4-9(2)7/h3-4H2,1-2H3.
What are the key properties of S-ethyl 2-methylsulfinylethanethioate?
S-ethyl 2-methylsulfinylethanethioate has a molecular weight of 166.27 g/mol, XLogP of 0.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 2-methylsulfinylethanethioate is sourced from PubChem (CID 14787089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).