[(3-hexadecylsulfanyl-2-methoxypropoxy)-diphenylmethyl]benzene

C39H56O2S — CID 14522774

IUPAC[(3-hexadecylsulfanyl-2-methoxypropoxy)-diphenylmethyl]benzene
SMILESCCCCCCCCCCCCCCCCSCC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)OC
InChIInChI=1S/C39H56O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-25-32-42-34-38(40-2)33-41-39(35-26-19-16-20-27-35,36-28-21-17-22-29-36)37-30-23-18-24-31-37/h16-24,26-31,38H,3-15,25,32-34H2,1-2H3
InChIKeyOTPGBBOXQISZLT-UHFFFAOYSA-N
MW588.94 g/mol
LogP11.22
Rot. Bonds24

About [(3-hexadecylsulfanyl-2-methoxypropoxy)-diphenylmethyl]benzene

[(3-hexadecylsulfanyl-2-methoxypropoxy)-diphenylmethyl]benzene (PubChem CID 14522774) has the molecular formula C39H56O2S and a molecular weight of 588.94 g/mol. Its IUPAC name is [(3-hexadecylsulfanyl-2-methoxypropoxy)-diphenylmethyl]benzene.

Molecular Properties

Compound Name[(3-hexadecylsulfanyl-2-methoxypropoxy)-diphenylmethyl]benzene
PubChem CID14522774
Molecular FormulaC39H56O2S
Molecular Weight588.94 g/mol
Exact Mass588.40
IUPAC Name[(3-hexadecylsulfanyl-2-methoxypropoxy)-diphenylmethyl]benzene
SMILESCCCCCCCCCCCCCCCCSCC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)OC
InChIInChI=1S/C39H56O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-25-32-42-34-38(40-2)33-41-39(35-26-19-16-20-27-35,36-28-21-17-22-29-36)37-30-23-18-24-31-37/h16-24,26-31,38H,3-15,25,32-34H2,1-2H3
InChIKeyOTPGBBOXQISZLT-UHFFFAOYSA-N
XLogP11.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.94
LogP ≤ 511.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3-hexadecylsulfanyl-2-methoxypropoxy)-diphenylmethyl]benzene?
The IUPAC name of [(3-hexadecylsulfanyl-2-methoxypropoxy)-diphenylmethyl]benzene (CID 14522774) is [(3-hexadecylsulfanyl-2-methoxypropoxy)-diphenylmethyl]benzene.
What is the SMILES notation for [(3-hexadecylsulfanyl-2-methoxypropoxy)-diphenylmethyl]benzene?
The canonical SMILES for [(3-hexadecylsulfanyl-2-methoxypropoxy)-diphenylmethyl]benzene is CCCCCCCCCCCCCCCCSCC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)OC.
What is the InChIKey of [(3-hexadecylsulfanyl-2-methoxypropoxy)-diphenylmethyl]benzene?
The InChIKey is OTPGBBOXQISZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-25-32-42-34-38(40-2)33-41-39(35-26-19-16-20-27-35,36-28-21-17-22-29-36)37-30-23-18-24-31-37/h16-24,26-31,38H,3-15,25,32-34H2,1-2H3.
What are the key properties of [(3-hexadecylsulfanyl-2-methoxypropoxy)-diphenylmethyl]benzene?
[(3-hexadecylsulfanyl-2-methoxypropoxy)-diphenylmethyl]benzene has a molecular weight of 588.94 g/mol, XLogP of 11.22, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-hexadecylsulfanyl-2-methoxypropoxy)-diphenylmethyl]benzene is sourced from PubChem (CID 14522774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).