1-ethoxy-2-(2-methylsulfanylethylsulfonyl)ethane

C7H16O3S2 — CID 58841270

IUPAC1-ethoxy-2-(2-methylsulfanylethylsulfonyl)ethane
SMILESCCOCCS(=O)(=O)CCSC
InChIInChI=1S/C7H16O3S2/c1-3-10-4-6-12(8,9)7-5-11-2/h3-7H2,1-2H3
InChIKeyCPHHWYNXNFUNDJ-UHFFFAOYSA-N
MW212.34 g/mol
LogP0.80
Rot. Bonds7

About 1-ethoxy-2-(2-methylsulfanylethylsulfonyl)ethane

1-ethoxy-2-(2-methylsulfanylethylsulfonyl)ethane (PubChem CID 58841270) has the molecular formula C7H16O3S2 and a molecular weight of 212.34 g/mol. Its IUPAC name is 1-ethoxy-2-(2-methylsulfanylethylsulfonyl)ethane.

Molecular Properties

Compound Name1-ethoxy-2-(2-methylsulfanylethylsulfonyl)ethane
PubChem CID58841270
Molecular FormulaC7H16O3S2
Molecular Weight212.34 g/mol
Exact Mass212.05
IUPAC Name1-ethoxy-2-(2-methylsulfanylethylsulfonyl)ethane
SMILESCCOCCS(=O)(=O)CCSC
InChIInChI=1S/C7H16O3S2/c1-3-10-4-6-12(8,9)7-5-11-2/h3-7H2,1-2H3
InChIKeyCPHHWYNXNFUNDJ-UHFFFAOYSA-N
XLogP0.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2-(2-methylsulfanylethylsulfonyl)ethane?
The IUPAC name of 1-ethoxy-2-(2-methylsulfanylethylsulfonyl)ethane (CID 58841270) is 1-ethoxy-2-(2-methylsulfanylethylsulfonyl)ethane.
What is the SMILES notation for 1-ethoxy-2-(2-methylsulfanylethylsulfonyl)ethane?
The canonical SMILES for 1-ethoxy-2-(2-methylsulfanylethylsulfonyl)ethane is CCOCCS(=O)(=O)CCSC.
What is the InChIKey of 1-ethoxy-2-(2-methylsulfanylethylsulfonyl)ethane?
The InChIKey is CPHHWYNXNFUNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O3S2/c1-3-10-4-6-12(8,9)7-5-11-2/h3-7H2,1-2H3.
What are the key properties of 1-ethoxy-2-(2-methylsulfanylethylsulfonyl)ethane?
1-ethoxy-2-(2-methylsulfanylethylsulfonyl)ethane has a molecular weight of 212.34 g/mol, XLogP of 0.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2-(2-methylsulfanylethylsulfonyl)ethane is sourced from PubChem (CID 58841270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).