2-(2,2-diethoxyethylsulfanyl)-1,1-diethoxyethane

C12H26O4S — CID 2776988

IUPAC2-(2,2-diethoxyethylsulfanyl)-1,1-diethoxyethane
SMILESCCOC(CSCC(OCC)OCC)OCC
InChIInChI=1S/C12H26O4S/c1-5-13-11(14-6-2)9-17-10-12(15-7-3)16-8-4/h11-12H,5-10H2,1-4H3
InChIKeyBFAKMCFOJJJDRO-UHFFFAOYSA-N
MW266.40 g/mol
LogP2.52
Rot. Bonds12

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

2-(2,2-diethoxyethylsulfanyl)-1,1-diethoxyethane (PubChem CID 2776988) has the molecular formula C12H26O4S and a molecular weight of 266.40 g/mol. Its IUPAC name is 2-(2,2-diethoxyethylsulfanyl)-1,1-diethoxyethane.

Molecular Properties

Compound Name2-(2,2-diethoxyethylsulfanyl)-1,1-diethoxyethane
PubChem CID2776988
Molecular FormulaC12H26O4S
Molecular Weight266.40 g/mol
Exact Mass266.16
IUPAC Name2-(2,2-diethoxyethylsulfanyl)-1,1-diethoxyethane
SMILESCCOC(CSCC(OCC)OCC)OCC
InChIInChI=1S/C12H26O4S/c1-5-13-11(14-6-2)9-17-10-12(15-7-3)16-8-4/h11-12H,5-10H2,1-4H3
InChIKeyBFAKMCFOJJJDRO-UHFFFAOYSA-N
XLogP2.52
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.40
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(2,2-diethoxyethylsulfanyl)-1,1-diethoxyethane?
The IUPAC name of 2-(2,2-diethoxyethylsulfanyl)-1,1-diethoxyethane (CID 2776988) is 2-(2,2-diethoxyethylsulfanyl)-1,1-diethoxyethane.
What is the SMILES notation for 2-(2,2-diethoxyethylsulfanyl)-1,1-diethoxyethane?
The canonical SMILES for 2-(2,2-diethoxyethylsulfanyl)-1,1-diethoxyethane is CCOC(CSCC(OCC)OCC)OCC.
What is the InChIKey of 2-(2,2-diethoxyethylsulfanyl)-1,1-diethoxyethane?
The InChIKey is BFAKMCFOJJJDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O4S/c1-5-13-11(14-6-2)9-17-10-12(15-7-3)16-8-4/h11-12H,5-10H2,1-4H3.
What are the key properties of 2-(2,2-diethoxyethylsulfanyl)-1,1-diethoxyethane?
2-(2,2-diethoxyethylsulfanyl)-1,1-diethoxyethane has a molecular weight of 266.40 g/mol, XLogP of 2.52, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethoxyethylsulfanyl)-1,1-diethoxyethane is sourced from PubChem (CID 2776988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).