[1,1-diethoxydodec-2-yn-4-ylsulfanyl(diphenyl)methyl]benzene

C35H44O2S — CID 86179440

IUPAC[1,1-diethoxydodec-2-yn-4-ylsulfanyl(diphenyl)methyl]benzene
SMILESCCCCCCCCC(C#CC(OCC)OCC)SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H44O2S/c1-4-7-8-9-10-20-27-33(28-29-34(36-5-2)37-6-3)38-35(30-21-14-11-15-22-30,31-23-16-12-17-24-31)32-25-18-13-19-26-32/h11-19,21-26,33-34H,4-10,20,27H2,1-3H3
InChIKeyYHRLMNWUKPXKKO-UHFFFAOYSA-N
MW528.80 g/mol
LogP9.23
Rot. Bonds16

About [1,1-diethoxydodec-2-yn-4-ylsulfanyl(diphenyl)methyl]benzene

[1,1-diethoxydodec-2-yn-4-ylsulfanyl(diphenyl)methyl]benzene (PubChem CID 86179440) has the molecular formula C35H44O2S and a molecular weight of 528.80 g/mol. Its IUPAC name is [1,1-diethoxydodec-2-yn-4-ylsulfanyl(diphenyl)methyl]benzene.

Molecular Properties

Compound Name[1,1-diethoxydodec-2-yn-4-ylsulfanyl(diphenyl)methyl]benzene
PubChem CID86179440
Molecular FormulaC35H44O2S
Molecular Weight528.80 g/mol
Exact Mass528.31
IUPAC Name[1,1-diethoxydodec-2-yn-4-ylsulfanyl(diphenyl)methyl]benzene
SMILESCCCCCCCCC(C#CC(OCC)OCC)SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H44O2S/c1-4-7-8-9-10-20-27-33(28-29-34(36-5-2)37-6-3)38-35(30-21-14-11-15-22-30,31-23-16-12-17-24-31)32-25-18-13-19-26-32/h11-19,21-26,33-34H,4-10,20,27H2,1-3H3
InChIKeyYHRLMNWUKPXKKO-UHFFFAOYSA-N
XLogP9.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.80
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1,1-Dimethoxybutan-2-ylsulfanyl-bis(3-fluorophenyl)methyl]-3-fluorobenzene
CID 161804450
2-Tritylsulfanylethyl acetate
CID 262772
[2-Ethoxyethylsulfanyl(diphenyl)methyl]benzene
CID 262775
1,1',1''-{[(2,2-Diethoxyethyl)sulfanyl]methanetriyl}tribenzene
CID 12620556
[2,2-Diethoxyethylsulfanyl(phenyl)methyl]benzene
CID 14207139
Ethyl 2-(tritylthio)acetate
CID 14853606
S-Triphenylmethyl 2-Methoxyethanethiol
CID 22614061
[2-[(2-Methylpropan-2-yl)oxy]ethylsulfanyl-diphenylmethyl]benzene
CID 57887440
[2-(2-Hex-4-ynoxyethoxy)ethylsulfanyl-diphenylmethyl]benzene
CID 57934649
[2-(2-Hex-5-ynoxyethoxy)ethylsulfanyl-diphenylmethyl]benzene
CID 57934652
2-Bromo-2-methyl-1-(3-tritylsulfanylpropoxy)propan-1-ol
CID 59860986
3,3-Dimethoxy-1-tritylsulfanylpropan-1-ol
CID 67628442

Frequently Asked Questions

What is the IUPAC name of [1,1-diethoxydodec-2-yn-4-ylsulfanyl(diphenyl)methyl]benzene?
The IUPAC name of [1,1-diethoxydodec-2-yn-4-ylsulfanyl(diphenyl)methyl]benzene (CID 86179440) is [1,1-diethoxydodec-2-yn-4-ylsulfanyl(diphenyl)methyl]benzene.
What is the SMILES notation for [1,1-diethoxydodec-2-yn-4-ylsulfanyl(diphenyl)methyl]benzene?
The canonical SMILES for [1,1-diethoxydodec-2-yn-4-ylsulfanyl(diphenyl)methyl]benzene is CCCCCCCCC(C#CC(OCC)OCC)SC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [1,1-diethoxydodec-2-yn-4-ylsulfanyl(diphenyl)methyl]benzene?
The InChIKey is YHRLMNWUKPXKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44O2S/c1-4-7-8-9-10-20-27-33(28-29-34(36-5-2)37-6-3)38-35(30-21-14-11-15-22-30,31-23-16-12-17-24-31)32-25-18-13-19-26-32/h11-19,21-26,33-34H,4-10,20,27H2,1-3H3.
What are the key properties of [1,1-diethoxydodec-2-yn-4-ylsulfanyl(diphenyl)methyl]benzene?
[1,1-diethoxydodec-2-yn-4-ylsulfanyl(diphenyl)methyl]benzene has a molecular weight of 528.80 g/mol, XLogP of 9.23, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-diethoxydodec-2-yn-4-ylsulfanyl(diphenyl)methyl]benzene is sourced from PubChem (CID 86179440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).