2-(2,2-diethoxyethyldisulfanyl)-1,1-diethoxyethane

C12H26O4S2 — CID 10990187

IUPAC2-(2,2-diethoxyethyldisulfanyl)-1,1-diethoxyethane
SMILESCCOC(CSSCC(OCC)OCC)OCC
InChIInChI=1S/C12H26O4S2/c1-5-13-11(14-6-2)9-17-18-10-12(15-7-3)16-8-4/h11-12H,5-10H2,1-4H3
InChIKeyXJIKEAQNTPCOLU-UHFFFAOYSA-N
MW298.47 g/mol
LogP3.17
Rot. Bonds13

About 2-(2,2-diethoxyethyldisulfanyl)-1,1-diethoxyethane

2-(2,2-diethoxyethyldisulfanyl)-1,1-diethoxyethane (PubChem CID 10990187) has the molecular formula C12H26O4S2 and a molecular weight of 298.47 g/mol. Its IUPAC name is 2-(2,2-diethoxyethyldisulfanyl)-1,1-diethoxyethane.

Molecular Properties

Compound Name2-(2,2-diethoxyethyldisulfanyl)-1,1-diethoxyethane
PubChem CID10990187
Molecular FormulaC12H26O4S2
Molecular Weight298.47 g/mol
Exact Mass298.13
IUPAC Name2-(2,2-diethoxyethyldisulfanyl)-1,1-diethoxyethane
SMILESCCOC(CSSCC(OCC)OCC)OCC
InChIInChI=1S/C12H26O4S2/c1-5-13-11(14-6-2)9-17-18-10-12(15-7-3)16-8-4/h11-12H,5-10H2,1-4H3
InChIKeyXJIKEAQNTPCOLU-UHFFFAOYSA-N
XLogP3.17
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2,2-diethoxyethyldisulfanyl)-1,1-diethoxyethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diethoxyethyldisulfanyl)-1,1-diethoxyethane?
The IUPAC name of 2-(2,2-diethoxyethyldisulfanyl)-1,1-diethoxyethane (CID 10990187) is 2-(2,2-diethoxyethyldisulfanyl)-1,1-diethoxyethane.
What is the SMILES notation for 2-(2,2-diethoxyethyldisulfanyl)-1,1-diethoxyethane?
The canonical SMILES for 2-(2,2-diethoxyethyldisulfanyl)-1,1-diethoxyethane is CCOC(CSSCC(OCC)OCC)OCC.
What is the InChIKey of 2-(2,2-diethoxyethyldisulfanyl)-1,1-diethoxyethane?
The InChIKey is XJIKEAQNTPCOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O4S2/c1-5-13-11(14-6-2)9-17-18-10-12(15-7-3)16-8-4/h11-12H,5-10H2,1-4H3.
What are the key properties of 2-(2,2-diethoxyethyldisulfanyl)-1,1-diethoxyethane?
2-(2,2-diethoxyethyldisulfanyl)-1,1-diethoxyethane has a molecular weight of 298.47 g/mol, XLogP of 3.17, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethoxyethyldisulfanyl)-1,1-diethoxyethane is sourced from PubChem (CID 10990187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).