S-ethyl 2-methylsulfanyl-2-methylsulfonylpropanethioate

C7H14O3S3 — CID 15834332

IUPACS-ethyl 2-methylsulfanyl-2-methylsulfonylpropanethioate
SMILESCCSC(=O)C(C)(SC)S(C)(=O)=O
InChIInChI=1S/C7H14O3S3/c1-5-12-6(8)7(2,11-3)13(4,9)10/h5H2,1-4H3
InChIKeyWERSSBRQHDEOOV-UHFFFAOYSA-N
MW242.39 g/mol
LogP1.39
Rot. Bonds4

About S-ethyl 2-methylsulfanyl-2-methylsulfonylpropanethioate

S-ethyl 2-methylsulfanyl-2-methylsulfonylpropanethioate (PubChem CID 15834332) has the molecular formula C7H14O3S3 and a molecular weight of 242.39 g/mol. Its IUPAC name is S-ethyl 2-methylsulfanyl-2-methylsulfonylpropanethioate.

Molecular Properties

Compound NameS-ethyl 2-methylsulfanyl-2-methylsulfonylpropanethioate
PubChem CID15834332
Molecular FormulaC7H14O3S3
Molecular Weight242.39 g/mol
Exact Mass242.01
IUPAC NameS-ethyl 2-methylsulfanyl-2-methylsulfonylpropanethioate
SMILESCCSC(=O)C(C)(SC)S(C)(=O)=O
InChIInChI=1S/C7H14O3S3/c1-5-12-6(8)7(2,11-3)13(4,9)10/h5H2,1-4H3
InChIKeyWERSSBRQHDEOOV-UHFFFAOYSA-N
XLogP1.39
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 51.39
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-methylsulfonylpropanethioate?
The IUPAC name of S-ethyl 2-methylsulfanyl-2-methylsulfonylpropanethioate (CID 15834332) is S-ethyl 2-methylsulfanyl-2-methylsulfonylpropanethioate.
What is the SMILES notation for S-ethyl 2-methylsulfanyl-2-methylsulfonylpropanethioate?
The canonical SMILES for S-ethyl 2-methylsulfanyl-2-methylsulfonylpropanethioate is CCSC(=O)C(C)(SC)S(C)(=O)=O.
What is the InChIKey of S-ethyl 2-methylsulfanyl-2-methylsulfonylpropanethioate?
The InChIKey is WERSSBRQHDEOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S3/c1-5-12-6(8)7(2,11-3)13(4,9)10/h5H2,1-4H3.
What are the key properties of S-ethyl 2-methylsulfanyl-2-methylsulfonylpropanethioate?
S-ethyl 2-methylsulfanyl-2-methylsulfonylpropanethioate has a molecular weight of 242.39 g/mol, XLogP of 1.39, 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-methylsulfonylpropanethioate is sourced from PubChem (CID 15834332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).