2-(2,2-diethoxyethyldisulfanyl)-1,1-diethoxyethane;bis((phenyldisulfanyl)benzene);hydrate

C36H48O5S6 — CID 174825274

IUPAC2-(2,2-diethoxyethyldisulfanyl)-1,1-diethoxyethane;bis((phenyldisulfanyl)benzene);hydrate
SMILESCCOC(CSSCC(OCC)OCC)OCC.O.c1ccc(SSc2ccccc2)cc1.c1ccc(SSc2ccccc2)cc1
InChIInChI=1S/C12H26O4S2.2C12H10S2.H2O/c1-5-13-11(14-6-2)9-17-18-10-12(15-7-3)16-8-4;2*1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12;/h11-12H,5-10H2,1-4H3;2*1-10H;1H2
InChIKeyZPDKXTDYTLADSJ-UHFFFAOYSA-N
MW753.18 g/mol
LogP11.31
Rot. Bonds19

About 2-(2,2-diethoxyethyldisulfanyl)-1,1-diethoxyethane;bis((phenyldisulfanyl)benzene);hydrate

2-(2,2-diethoxyethyldisulfanyl)-1,1-diethoxyethane;bis((phenyldisulfanyl)benzene);hydrate (PubChem CID 174825274) has the molecular formula C36H48O5S6 and a molecular weight of 753.18 g/mol. Its IUPAC name is 2-(2,2-diethoxyethyldisulfanyl)-1,1-diethoxyethane;bis((phenyldisulfanyl)benzene);hydrate.

Molecular Properties

Compound Name2-(2,2-diethoxyethyldisulfanyl)-1,1-diethoxyethane;bis((phenyldisulfanyl)benzene);hydrate
PubChem CID174825274
Molecular FormulaC36H48O5S6
Molecular Weight753.18 g/mol
Exact Mass752.18
IUPAC Name2-(2,2-diethoxyethyldisulfanyl)-1,1-diethoxyethane;bis((phenyldisulfanyl)benzene);hydrate
SMILESCCOC(CSSCC(OCC)OCC)OCC.O.c1ccc(SSc2ccccc2)cc1.c1ccc(SSc2ccccc2)cc1
InChIInChI=1S/C12H26O4S2.2C12H10S2.H2O/c1-5-13-11(14-6-2)9-17-18-10-12(15-7-3)16-8-4;2*1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12;/h11-12H,5-10H2,1-4H3;2*1-10H;1H2
InChIKeyZPDKXTDYTLADSJ-UHFFFAOYSA-N
XLogP11.31
TPSA68.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.18
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

2,2-diethoxyethyl(phenylsulfanyl)phosphane
CID 154117287
2-(2,2-diethoxyethylsulfanyl)-3-phenylpropanoic acid
CID 81093047
(propan-2-yloxymethyldisulfanyl)benzene
CID 166551999
triethyl-(phenyldisulfanyl)azanium
CID 174730992
1-(2,2-diethoxyethylsulfanyl)-2-methoxybenzene
CID 10106471
(4,4-diethoxy-1-phenylsulfanylbut-1-en-2-yl)sulfanylbenzene
CID 71379103
[(Z)-4,4-diethoxy-2-methylsulfanylbut-1-enyl]sulfanylbenzene
CID 11243478
2-[4-(2,2-diethoxyethylsulfanyl)phenyl]ethyl benzoate
CID 11999390
4-(2,2-diethoxyethylsulfanyl)benzoic acid
CID 80503201
1-ethoxy-1-phenylsulfanylpropan-2-one
CID 12622843
1,3,3-triethoxypropylbenzene
CID 3754405
4,4-diethoxy-2-phenylbutanenitrile
CID 13486179

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diethoxyethyldisulfanyl)-1,1-diethoxyethane;bis((phenyldisulfanyl)benzene);hydrate?
The IUPAC name of 2-(2,2-diethoxyethyldisulfanyl)-1,1-diethoxyethane;bis((phenyldisulfanyl)benzene);hydrate (CID 174825274) is 2-(2,2-diethoxyethyldisulfanyl)-1,1-diethoxyethane;bis((phenyldisulfanyl)benzene);hydrate.
What is the SMILES notation for 2-(2,2-diethoxyethyldisulfanyl)-1,1-diethoxyethane;bis((phenyldisulfanyl)benzene);hydrate?
The canonical SMILES for 2-(2,2-diethoxyethyldisulfanyl)-1,1-diethoxyethane;bis((phenyldisulfanyl)benzene);hydrate is CCOC(CSSCC(OCC)OCC)OCC.O.c1ccc(SSc2ccccc2)cc1.c1ccc(SSc2ccccc2)cc1.
What is the InChIKey of 2-(2,2-diethoxyethyldisulfanyl)-1,1-diethoxyethane;bis((phenyldisulfanyl)benzene);hydrate?
The InChIKey is ZPDKXTDYTLADSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O4S2.2C12H10S2.H2O/c1-5-13-11(14-6-2)9-17-18-10-12(15-7-3)16-8-4;2*1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12;/h11-12H,5-10H2,1-4H3;2*1-10H;1H2.
What are the key properties of 2-(2,2-diethoxyethyldisulfanyl)-1,1-diethoxyethane;bis((phenyldisulfanyl)benzene);hydrate?
2-(2,2-diethoxyethyldisulfanyl)-1,1-diethoxyethane;bis((phenyldisulfanyl)benzene);hydrate has a molecular weight of 753.18 g/mol, XLogP of 11.31, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethoxyethyldisulfanyl)-1,1-diethoxyethane;bis((phenyldisulfanyl)benzene);hydrate is sourced from PubChem (CID 174825274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).