2,2-diethoxyethyl(dimethyl)sulfanium

C8H19O2S+ — CID 87508075

IUPAC2,2-diethoxyethyl(dimethyl)sulfanium
SMILESCCOC(C[S+](C)C)OCC
InChIInChI=1S/C8H19O2S/c1-5-9-8(10-6-2)7-11(3)4/h8H,5-7H2,1-4H3/q+1
InChIKeyCBYZKBRTIFXNRU-UHFFFAOYSA-N
MW179.30 g/mol
LogP1.26
Rot. Bonds6

About 2,2-diethoxyethyl(dimethyl)sulfanium

2,2-diethoxyethyl(dimethyl)sulfanium (PubChem CID 87508075) has the molecular formula C8H19O2S+ and a molecular weight of 179.30 g/mol. Its IUPAC name is 2,2-diethoxyethyl(dimethyl)sulfanium.

Molecular Properties

Compound Name2,2-diethoxyethyl(dimethyl)sulfanium
PubChem CID87508075
Molecular FormulaC8H19O2S+
Molecular Weight179.30 g/mol
Exact Mass179.11
IUPAC Name2,2-diethoxyethyl(dimethyl)sulfanium
SMILESCCOC(C[S+](C)C)OCC
InChIInChI=1S/C8H19O2S/c1-5-9-8(10-6-2)7-11(3)4/h8H,5-7H2,1-4H3/q+1
InChIKeyCBYZKBRTIFXNRU-UHFFFAOYSA-N
XLogP1.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.30
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethoxyethyl(dimethyl)sulfanium?
The IUPAC name of 2,2-diethoxyethyl(dimethyl)sulfanium (CID 87508075) is 2,2-diethoxyethyl(dimethyl)sulfanium.
What is the SMILES notation for 2,2-diethoxyethyl(dimethyl)sulfanium?
The canonical SMILES for 2,2-diethoxyethyl(dimethyl)sulfanium is CCOC(C[S+](C)C)OCC.
What is the InChIKey of 2,2-diethoxyethyl(dimethyl)sulfanium?
The InChIKey is CBYZKBRTIFXNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19O2S/c1-5-9-8(10-6-2)7-11(3)4/h8H,5-7H2,1-4H3/q+1.
What are the key properties of 2,2-diethoxyethyl(dimethyl)sulfanium?
2,2-diethoxyethyl(dimethyl)sulfanium has a molecular weight of 179.30 g/mol, XLogP of 1.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethoxyethyl(dimethyl)sulfanium is sourced from PubChem (CID 87508075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).