1-(10,10,10-triethoxydecyl)-4-[[[4-(10,10,10-triethoxydecyl)phenyl]methyldisulfanyl]methyl]benzene

C46H78O6S2 — CID 151437702

IUPAC1-(10,10,10-triethoxydecyl)-4-[[[4-(10,10,10-triethoxydecyl)phenyl]methyldisulfanyl]methyl]benzene
SMILESCCOC(CCCCCCCCCc1ccc(CSSCc2ccc(CCCCCCCCCC(OCC)(OCC)OCC)cc2)cc1)(OCC)OCC
InChIInChI=1S/C46H78O6S2/c1-7-47-45(48-8-2,49-9-3)37-25-21-17-13-15-19-23-27-41-29-33-43(34-30-41)39-53-54-40-44-35-31-42(32-36-44)28-24-20-16-14-18-22-26-38-46(50-10-4,51-11-5)52-12-6/h29-36H,7-28,37-40H2,1-6H3
InChIKeyPDVYPAWJQRIZOJ-UHFFFAOYSA-N
MW791.26 g/mol
LogP13.62
Rot. Bonds37

About 1-(10,10,10-triethoxydecyl)-4-[[[4-(10,10,10-triethoxydecyl)phenyl]methyldisulfanyl]methyl]benzene

1-(10,10,10-triethoxydecyl)-4-[[[4-(10,10,10-triethoxydecyl)phenyl]methyldisulfanyl]methyl]benzene (PubChem CID 151437702) has the molecular formula C46H78O6S2 and a molecular weight of 791.26 g/mol. Its IUPAC name is 1-(10,10,10-triethoxydecyl)-4-[[[4-(10,10,10-triethoxydecyl)phenyl]methyldisulfanyl]methyl]benzene.

Molecular Properties

Compound Name1-(10,10,10-triethoxydecyl)-4-[[[4-(10,10,10-triethoxydecyl)phenyl]methyldisulfanyl]methyl]benzene
PubChem CID151437702
Molecular FormulaC46H78O6S2
Molecular Weight791.26 g/mol
Exact Mass790.52
IUPAC Name1-(10,10,10-triethoxydecyl)-4-[[[4-(10,10,10-triethoxydecyl)phenyl]methyldisulfanyl]methyl]benzene
SMILESCCOC(CCCCCCCCCc1ccc(CSSCc2ccc(CCCCCCCCCC(OCC)(OCC)OCC)cc2)cc1)(OCC)OCC
InChIInChI=1S/C46H78O6S2/c1-7-47-45(48-8-2,49-9-3)37-25-21-17-13-15-19-23-27-41-29-33-43(34-30-41)39-53-54-40-44-35-31-42(32-36-44)28-24-20-16-14-18-22-26-38-46(50-10-4,51-11-5)52-12-6/h29-36H,7-28,37-40H2,1-6H3
InChIKeyPDVYPAWJQRIZOJ-UHFFFAOYSA-N
XLogP13.62
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds37
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.26
LogP ≤ 513.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

1,4-bis(10,10-dimethylundecyl)benzene
CID 151982772
12-[4-(10,10-dihydroxydodecyl)phenyl]dodecane-3,3-diol
CID 150548684
2-ethoxy-6-phenylhexan-2-ol
CID 140824356
10,10,10-triethoxy-N-(10,10,10-triethoxydecyl)decan-1-amine
CID 150717186
(4-dodecylphenyl)methyl thiohypochlorite
CID 22894472
1-tetracosyl-4-(4-tetracosylphenoxy)benzene
CID 57157299
1-butyl-4-(triethoxymethyl)benzene
CID 166447467
1-butyl-4-nonylbenzene
CID 59545302
1-(6,6-dimethyloctyl)-4-methoxybenzene
CID 54371242
ethyl 6-[4-(methylsulfanylmethyl)phenyl]hexanoate
CID 143472880
1-(5,5-dimethylhexyl)-4-(2,2-dimethylpropoxy)benzene
CID 167387215
CID 90170880
CID 90170880

Frequently Asked Questions

What is the IUPAC name of 1-(10,10,10-triethoxydecyl)-4-[[[4-(10,10,10-triethoxydecyl)phenyl]methyldisulfanyl]methyl]benzene?
The IUPAC name of 1-(10,10,10-triethoxydecyl)-4-[[[4-(10,10,10-triethoxydecyl)phenyl]methyldisulfanyl]methyl]benzene (CID 151437702) is 1-(10,10,10-triethoxydecyl)-4-[[[4-(10,10,10-triethoxydecyl)phenyl]methyldisulfanyl]methyl]benzene.
What is the SMILES notation for 1-(10,10,10-triethoxydecyl)-4-[[[4-(10,10,10-triethoxydecyl)phenyl]methyldisulfanyl]methyl]benzene?
The canonical SMILES for 1-(10,10,10-triethoxydecyl)-4-[[[4-(10,10,10-triethoxydecyl)phenyl]methyldisulfanyl]methyl]benzene is CCOC(CCCCCCCCCc1ccc(CSSCc2ccc(CCCCCCCCCC(OCC)(OCC)OCC)cc2)cc1)(OCC)OCC.
What is the InChIKey of 1-(10,10,10-triethoxydecyl)-4-[[[4-(10,10,10-triethoxydecyl)phenyl]methyldisulfanyl]methyl]benzene?
The InChIKey is PDVYPAWJQRIZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H78O6S2/c1-7-47-45(48-8-2,49-9-3)37-25-21-17-13-15-19-23-27-41-29-33-43(34-30-41)39-53-54-40-44-35-31-42(32-36-44)28-24-20-16-14-18-22-26-38-46(50-10-4,51-11-5)52-12-6/h29-36H,7-28,37-40H2,1-6H3.
What are the key properties of 1-(10,10,10-triethoxydecyl)-4-[[[4-(10,10,10-triethoxydecyl)phenyl]methyldisulfanyl]methyl]benzene?
1-(10,10,10-triethoxydecyl)-4-[[[4-(10,10,10-triethoxydecyl)phenyl]methyldisulfanyl]methyl]benzene has a molecular weight of 791.26 g/mol, XLogP of 13.62, 37 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(10,10,10-triethoxydecyl)-4-[[[4-(10,10,10-triethoxydecyl)phenyl]methyldisulfanyl]methyl]benzene is sourced from PubChem (CID 151437702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).