S-ethyl 2-methylsulfanyl-2-methylsulfonylethanethioate

C6H12O3S3 — CID 15834333

IUPACS-ethyl 2-methylsulfanyl-2-methylsulfonylethanethioate
SMILESCCSC(=O)C(SC)S(C)(=O)=O
InChIInChI=1S/C6H12O3S3/c1-4-11-5(7)6(10-2)12(3,8)9/h6H,4H2,1-3H3
InChIKeyAZGJXIPZYPTHPE-UHFFFAOYSA-N
MW228.36 g/mol
LogP1.00
Rot. Bonds4

About S-ethyl 2-methylsulfanyl-2-methylsulfonylethanethioate

S-ethyl 2-methylsulfanyl-2-methylsulfonylethanethioate (PubChem CID 15834333) has the molecular formula C6H12O3S3 and a molecular weight of 228.36 g/mol. Its IUPAC name is S-ethyl 2-methylsulfanyl-2-methylsulfonylethanethioate.

Molecular Properties

Compound NameS-ethyl 2-methylsulfanyl-2-methylsulfonylethanethioate
PubChem CID15834333
Molecular FormulaC6H12O3S3
Molecular Weight228.36 g/mol
Exact Mass227.99
IUPAC NameS-ethyl 2-methylsulfanyl-2-methylsulfonylethanethioate
SMILESCCSC(=O)C(SC)S(C)(=O)=O
InChIInChI=1S/C6H12O3S3/c1-4-11-5(7)6(10-2)12(3,8)9/h6H,4H2,1-3H3
InChIKeyAZGJXIPZYPTHPE-UHFFFAOYSA-N
XLogP1.00
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methylsulfanyl-2-methylsulfonylethanethioate?
The IUPAC name of S-ethyl 2-methylsulfanyl-2-methylsulfonylethanethioate (CID 15834333) is S-ethyl 2-methylsulfanyl-2-methylsulfonylethanethioate.
What is the SMILES notation for S-ethyl 2-methylsulfanyl-2-methylsulfonylethanethioate?
The canonical SMILES for S-ethyl 2-methylsulfanyl-2-methylsulfonylethanethioate is CCSC(=O)C(SC)S(C)(=O)=O.
What is the InChIKey of S-ethyl 2-methylsulfanyl-2-methylsulfonylethanethioate?
The InChIKey is AZGJXIPZYPTHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S3/c1-4-11-5(7)6(10-2)12(3,8)9/h6H,4H2,1-3H3.
What are the key properties of S-ethyl 2-methylsulfanyl-2-methylsulfonylethanethioate?
S-ethyl 2-methylsulfanyl-2-methylsulfonylethanethioate has a molecular weight of 228.36 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 2-methylsulfanyl-2-methylsulfonylethanethioate is sourced from PubChem (CID 15834333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).