[(2-ethoxy-3-hexadecoxypropyl)sulfanyl-diphenylmethyl]benzene

C40H58O2S — CID 67724284

IUPAC[(2-ethoxy-3-hexadecoxypropyl)sulfanyl-diphenylmethyl]benzene
SMILESCCCCCCCCCCCCCCCCOCC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)OCC
InChIInChI=1S/C40H58O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-26-33-41-34-39(42-4-2)35-43-40(36-27-20-17-21-28-36,37-29-22-18-23-30-37)38-31-24-19-25-32-38/h17-25,27-32,39H,3-16,26,33-35H2,1-2H3
InChIKeyZSLJQQRQOFHYHV-UHFFFAOYSA-N
MW602.97 g/mol
LogP11.61
Rot. Bonds25

About [(2-ethoxy-3-hexadecoxypropyl)sulfanyl-diphenylmethyl]benzene

[(2-ethoxy-3-hexadecoxypropyl)sulfanyl-diphenylmethyl]benzene (PubChem CID 67724284) has the molecular formula C40H58O2S and a molecular weight of 602.97 g/mol. Its IUPAC name is [(2-ethoxy-3-hexadecoxypropyl)sulfanyl-diphenylmethyl]benzene.

Molecular Properties

Compound Name[(2-ethoxy-3-hexadecoxypropyl)sulfanyl-diphenylmethyl]benzene
PubChem CID67724284
Molecular FormulaC40H58O2S
Molecular Weight602.97 g/mol
Exact Mass602.42
IUPAC Name[(2-ethoxy-3-hexadecoxypropyl)sulfanyl-diphenylmethyl]benzene
SMILESCCCCCCCCCCCCCCCCOCC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)OCC
InChIInChI=1S/C40H58O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-26-33-41-34-39(42-4-2)35-43-40(36-27-20-17-21-28-36,37-29-22-18-23-30-37)38-31-24-19-25-32-38/h17-25,27-32,39H,3-16,26,33-35H2,1-2H3
InChIKeyZSLJQQRQOFHYHV-UHFFFAOYSA-N
XLogP11.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.97
LogP ≤ 511.61
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'}

Analyze [(2-ethoxy-3-hexadecoxypropyl)sulfanyl-diphenylmethyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-hexadecoxy-2-tritylsulfanylpropan-1-ol
CID 10698369
[(3-octadecoxy-2-phenoxypropoxy)-diphenylmethyl]benzene
CID 154476961
(2R)-1-octoxy-3-trityloxypropan-2-ol
CID 67230477
1-tetradecoxy-3-trityloxypropan-2-ol
CID 12896847
(2R)-1-icosoxy-3-trityloxypropan-2-ol
CID 67327008
methyl (1-octadecoxy-3-trityloxypropan-2-yl) carbonate
CID 70521222
1-octoxypropan-2-ylbenzene
CID 77473849
[3,4-bis[(Z)-octadec-9-enoxy]butoxy-diphenylmethyl]benzene
CID 100961937
[[(2R)-3-hexadecoxy-2-hex-3-enoxypropoxy]-diphenylmethyl]benzene
CID 67327525
[(2S)-3-hexadecoxy-2-phenylmethoxypropyl]phosphane
CID 175546290
2,3-bis(octadeca-9,12-dienoxy)propylsulfanylmethylbenzene
CID 123936559
1-nonoxypropan-2-yloxybenzene
CID 154296421

Frequently Asked Questions

What is the IUPAC name of [(2-ethoxy-3-hexadecoxypropyl)sulfanyl-diphenylmethyl]benzene?
The IUPAC name of [(2-ethoxy-3-hexadecoxypropyl)sulfanyl-diphenylmethyl]benzene (CID 67724284) is [(2-ethoxy-3-hexadecoxypropyl)sulfanyl-diphenylmethyl]benzene.
What is the SMILES notation for [(2-ethoxy-3-hexadecoxypropyl)sulfanyl-diphenylmethyl]benzene?
The canonical SMILES for [(2-ethoxy-3-hexadecoxypropyl)sulfanyl-diphenylmethyl]benzene is CCCCCCCCCCCCCCCCOCC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)OCC.
What is the InChIKey of [(2-ethoxy-3-hexadecoxypropyl)sulfanyl-diphenylmethyl]benzene?
The InChIKey is ZSLJQQRQOFHYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-26-33-41-34-39(42-4-2)35-43-40(36-27-20-17-21-28-36,37-29-22-18-23-30-37)38-31-24-19-25-32-38/h17-25,27-32,39H,3-16,26,33-35H2,1-2H3.
What are the key properties of [(2-ethoxy-3-hexadecoxypropyl)sulfanyl-diphenylmethyl]benzene?
[(2-ethoxy-3-hexadecoxypropyl)sulfanyl-diphenylmethyl]benzene has a molecular weight of 602.97 g/mol, XLogP of 11.61, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-ethoxy-3-hexadecoxypropyl)sulfanyl-diphenylmethyl]benzene is sourced from PubChem (CID 67724284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).