2,2-diethoxyethylsulfanyl-diethoxy-ethyl-λ4-sulfane

C12H28O4S2 — CID 53406314

IUPAC2,2-diethoxyethylsulfanyl-diethoxy-ethyl-λ4-sulfane
SMILESCCOC(CSS(CC)(OCC)OCC)OCC
InChIInChI=1S/C12H28O4S2/c1-6-13-12(14-7-2)11-17-18(10-5,15-8-3)16-9-4/h12H,6-11H2,1-5H3
InChIKeyBLFJNGMPMKNUNZ-UHFFFAOYSA-N
MW300.49 g/mol
LogP3.76
Rot. Bonds12

About 2,2-diethoxyethylsulfanyl-diethoxy-ethyl-λ4-sulfane

2,2-diethoxyethylsulfanyl-diethoxy-ethyl-λ4-sulfane (PubChem CID 53406314) has the molecular formula C12H28O4S2 and a molecular weight of 300.49 g/mol. Its IUPAC name is 2,2-diethoxyethylsulfanyl-diethoxy-ethyl-λ4-sulfane.

Molecular Properties

Compound Name2,2-diethoxyethylsulfanyl-diethoxy-ethyl-λ4-sulfane
PubChem CID53406314
Molecular FormulaC12H28O4S2
Molecular Weight300.49 g/mol
Exact Mass300.14
IUPAC Name2,2-diethoxyethylsulfanyl-diethoxy-ethyl-λ4-sulfane
SMILESCCOC(CSS(CC)(OCC)OCC)OCC
InChIInChI=1S/C12H28O4S2/c1-6-13-12(14-7-2)11-17-18(10-5,15-8-3)16-9-4/h12H,6-11H2,1-5H3
InChIKeyBLFJNGMPMKNUNZ-UHFFFAOYSA-N
XLogP3.76
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.49
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-diethoxyethylsulfanyl)-2-methylpropane
CID 10998208
2-(2,2-diethoxyethylsulfanyl)ethanamine
CID 54166534
lithium 1,1-diethoxypropane
CID 11355511
2-(2,2-diethoxyethyldisulfanyl)-1,1-diethoxyethane;bis((phenyldisulfanyl)benzene);hydrate
CID 174825274
1,1-diethoxy-3-(2-methylsulfonylethylsulfanyl)propane
CID 63659409
CID 57451317
CID 57451317
1-(2,2-diethoxyethylsulfanyl)-2,4-difluoro-3-methylbenzene
CID 145106642
2,2-diethoxyethyl(sulfo)sulfamic acid
CID 15889424
3,3-diethoxy-N-(2-methylsulfonylethyl)propan-1-amine
CID 81095221
N-[2-(2,2-diethoxyethylamino)ethyl]methanesulfonamide
CID 81095053
1-(1,3,3-triethoxypropoxy)butane
CID 139631124
3,3-diethoxypropanenitrile;sulfuric acid
CID 174960447

Frequently Asked Questions

What is the IUPAC name of 2,2-diethoxyethylsulfanyl-diethoxy-ethyl-λ4-sulfane?
The IUPAC name of 2,2-diethoxyethylsulfanyl-diethoxy-ethyl-λ4-sulfane (CID 53406314) is 2,2-diethoxyethylsulfanyl-diethoxy-ethyl-λ4-sulfane.
What is the SMILES notation for 2,2-diethoxyethylsulfanyl-diethoxy-ethyl-λ4-sulfane?
The canonical SMILES for 2,2-diethoxyethylsulfanyl-diethoxy-ethyl-λ4-sulfane is CCOC(CSS(CC)(OCC)OCC)OCC.
What is the InChIKey of 2,2-diethoxyethylsulfanyl-diethoxy-ethyl-λ4-sulfane?
The InChIKey is BLFJNGMPMKNUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28O4S2/c1-6-13-12(14-7-2)11-17-18(10-5,15-8-3)16-9-4/h12H,6-11H2,1-5H3.
What are the key properties of 2,2-diethoxyethylsulfanyl-diethoxy-ethyl-λ4-sulfane?
2,2-diethoxyethylsulfanyl-diethoxy-ethyl-λ4-sulfane has a molecular weight of 300.49 g/mol, XLogP of 3.76, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethoxyethylsulfanyl-diethoxy-ethyl-λ4-sulfane is sourced from PubChem (CID 53406314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).