(E)-3-dodecylsulfanyl-1,2,3-triphenylprop-2-en-1-ol

C33H42OS — CID 11329249

IUPAC(E)-3-dodecylsulfanyl-1,2,3-triphenylprop-2-en-1-ol
SMILESCCCCCCCCCCCCS/C(=C(\c1ccccc1)C(O)c1ccccc1)c1ccccc1
InChIInChI=1S/C33H42OS/c1-2-3-4-5-6-7-8-9-10-20-27-35-33(30-25-18-13-19-26-30)31(28-21-14-11-15-22-28)32(34)29-23-16-12-17-24-29/h11-19,21-26,32,34H,2-10,20,27H2,1H3/b33-31+
InChIKeyNXJQTWNUEODKLD-QOSDPKFLSA-N
MW486.77 g/mol
LogP9.94
Rot. Bonds16

About (E)-3-dodecylsulfanyl-1,2,3-triphenylprop-2-en-1-ol

(E)-3-dodecylsulfanyl-1,2,3-triphenylprop-2-en-1-ol (PubChem CID 11329249) has the molecular formula C33H42OS and a molecular weight of 486.77 g/mol. Its IUPAC name is (E)-3-dodecylsulfanyl-1,2,3-triphenylprop-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-dodecylsulfanyl-1,2,3-triphenylprop-2-en-1-ol
PubChem CID11329249
Molecular FormulaC33H42OS
Molecular Weight486.77 g/mol
Exact Mass486.30
IUPAC Name(E)-3-dodecylsulfanyl-1,2,3-triphenylprop-2-en-1-ol
SMILESCCCCCCCCCCCCS/C(=C(\c1ccccc1)C(O)c1ccccc1)c1ccccc1
InChIInChI=1S/C33H42OS/c1-2-3-4-5-6-7-8-9-10-20-27-35-33(30-25-18-13-19-26-30)31(28-21-14-11-15-22-28)32(34)29-23-16-12-17-24-29/h11-19,21-26,32,34H,2-10,20,27H2,1H3/b33-31+
InChIKeyNXJQTWNUEODKLD-QOSDPKFLSA-N
XLogP9.94
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.77
LogP ≤ 59.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (E)-3-dodecylsulfanyl-1,2,3-triphenylprop-2-en-1-ol with MolForge

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Related Compounds

(2R*,3S*,4R*,6S*)-6-((Ethylthio)methyl)tetrahydro-2,3,4-triphenyl-2H-pyran-4-ol
CID 46220728
(2S*,4R*,6R*)-2-((Ethylthio)methyl)tetrahydro-4,6-diphenyl-2H-pyran-4-ol
CID 46224069
1,2,2-Triphenylethanol
CID 20482
(3-Cyclohexyl-3-hydroxy-3-phenylpropyl)(dimethyl)sulfanium iodide
CID 3066343
2-(Benzylsulfinyl)-1,1-diphenyl-1-ethanol
CID 2765160
5-(5-Hydroxy-4-methyl-4-phenylpentylsulfanyl)-2-methyl-2-phenylpentan-1-ol
CID 10156997
6-(6-Hydroxy-5-methyl-5-phenylhexylsulfanyl)-2-methyl-2-phenylhexan-1-ol
CID 10201894
1-Phenyl-2-(methylthio)ethanol
CID 3014579
2-(Dodecylsulfinyl)-1-phenylethanol
CID 3660327
2-(1,3-Dithian-2-yl)-1-phenylethanol
CID 358342
(E)-2-benzyl-2-methyl-1,4-diphenylbut-3-en-1-ol
CID 53231042
1,2,3-Triphenyl-2-propen-1-ol
CID 6534349

Frequently Asked Questions

What is the IUPAC name of (E)-3-dodecylsulfanyl-1,2,3-triphenylprop-2-en-1-ol?
The IUPAC name of (E)-3-dodecylsulfanyl-1,2,3-triphenylprop-2-en-1-ol (CID 11329249) is (E)-3-dodecylsulfanyl-1,2,3-triphenylprop-2-en-1-ol.
What is the SMILES notation for (E)-3-dodecylsulfanyl-1,2,3-triphenylprop-2-en-1-ol?
The canonical SMILES for (E)-3-dodecylsulfanyl-1,2,3-triphenylprop-2-en-1-ol is CCCCCCCCCCCCS/C(=C(\c1ccccc1)C(O)c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-3-dodecylsulfanyl-1,2,3-triphenylprop-2-en-1-ol?
The InChIKey is NXJQTWNUEODKLD-QOSDPKFLSA-N. The full InChI is InChI=1S/C33H42OS/c1-2-3-4-5-6-7-8-9-10-20-27-35-33(30-25-18-13-19-26-30)31(28-21-14-11-15-22-28)32(34)29-23-16-12-17-24-29/h11-19,21-26,32,34H,2-10,20,27H2,1H3/b33-31+.
What are the key properties of (E)-3-dodecylsulfanyl-1,2,3-triphenylprop-2-en-1-ol?
(E)-3-dodecylsulfanyl-1,2,3-triphenylprop-2-en-1-ol has a molecular weight of 486.77 g/mol, XLogP of 9.94, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-dodecylsulfanyl-1,2,3-triphenylprop-2-en-1-ol is sourced from PubChem (CID 11329249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).