2-(1-dodecylsulfanyldodecyl)-4-[1-(4-hydroxyphenyl)dodecyl]phenol

C48H82O2S — CID 155658154

IUPAC2-(1-dodecylsulfanyldodecyl)-4-[1-(4-hydroxyphenyl)dodecyl]phenol
SMILESCCCCCCCCCCCCSC(CCCCCCCCCCC)c1cc(C(CCCCCCCCCCC)c2ccc(O)cc2)ccc1O
InChIInChI=1S/C48H82O2S/c1-4-7-10-13-16-19-22-25-28-31-40-51-48(33-30-27-24-21-18-15-12-9-6-3)46-41-43(36-39-47(46)50)45(42-34-37-44(49)38-35-42)32-29-26-23-20-17-14-11-8-5-2/h34-39,41,45,48-50H,4-33,40H2,1-3H3
InChIKeyJDJANJFKFRHTNE-UHFFFAOYSA-N
MW723.25 g/mol
LogP16.77
Rot. Bonds35

About 2-(1-dodecylsulfanyldodecyl)-4-[1-(4-hydroxyphenyl)dodecyl]phenol

2-(1-dodecylsulfanyldodecyl)-4-[1-(4-hydroxyphenyl)dodecyl]phenol (PubChem CID 155658154) has the molecular formula C48H82O2S and a molecular weight of 723.25 g/mol. Its IUPAC name is 2-(1-dodecylsulfanyldodecyl)-4-[1-(4-hydroxyphenyl)dodecyl]phenol.

Molecular Properties

Compound Name2-(1-dodecylsulfanyldodecyl)-4-[1-(4-hydroxyphenyl)dodecyl]phenol
PubChem CID155658154
Molecular FormulaC48H82O2S
Molecular Weight723.25 g/mol
Exact Mass722.60
IUPAC Name2-(1-dodecylsulfanyldodecyl)-4-[1-(4-hydroxyphenyl)dodecyl]phenol
SMILESCCCCCCCCCCCCSC(CCCCCCCCCCC)c1cc(C(CCCCCCCCCCC)c2ccc(O)cc2)ccc1O
InChIInChI=1S/C48H82O2S/c1-4-7-10-13-16-19-22-25-28-31-40-51-48(33-30-27-24-21-18-15-12-9-6-3)46-41-43(36-39-47(46)50)45(42-34-37-44(49)38-35-42)32-29-26-23-20-17-14-11-8-5-2/h34-39,41,45,48-50H,4-33,40H2,1-3H3
InChIKeyJDJANJFKFRHTNE-UHFFFAOYSA-N
XLogP16.77
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.25
LogP ≤ 516.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(4-hydroxy-3-methylphenyl)octyl]-2-methylphenol
CID 22321255
4-[1,11,11-tris(4-hydroxyphenyl)undecyl]phenol
CID 57252582
4-(1-aminododecyl)phenol
CID 174770403
4-[1-(4-hydroxy-3-propylphenyl)tetradecyl]-2-propylphenol
CID 172551030
4-[1-(4-hydroxy-3-nonylphenyl)nonyl]-2-nonylphenol
CID 135345643
4-[1-(4-hydroxyphenyl)propyl]phenol;undecane
CID 174905836
2-(1-phenylnonyl)phenol
CID 67177643
4-(1-hydroxytridecyl)phenol
CID 57120972
4-hexadecan-7-ylphenol
CID 71320883
4-(1-butylsulfanylpropyl)benzene-1,2-diol
CID 150353043
2-octadecan-3-ylbenzene-1,4-diol
CID 101149425
4-[1-[4-[1-[4-[1-(4-aminophenyl)decyl]phenyl]pentyl]phenyl]decyl]aniline
CID 22919999

Frequently Asked Questions

What is the IUPAC name of 2-(1-dodecylsulfanyldodecyl)-4-[1-(4-hydroxyphenyl)dodecyl]phenol?
The IUPAC name of 2-(1-dodecylsulfanyldodecyl)-4-[1-(4-hydroxyphenyl)dodecyl]phenol (CID 155658154) is 2-(1-dodecylsulfanyldodecyl)-4-[1-(4-hydroxyphenyl)dodecyl]phenol.
What is the SMILES notation for 2-(1-dodecylsulfanyldodecyl)-4-[1-(4-hydroxyphenyl)dodecyl]phenol?
The canonical SMILES for 2-(1-dodecylsulfanyldodecyl)-4-[1-(4-hydroxyphenyl)dodecyl]phenol is CCCCCCCCCCCCSC(CCCCCCCCCCC)c1cc(C(CCCCCCCCCCC)c2ccc(O)cc2)ccc1O.
What is the InChIKey of 2-(1-dodecylsulfanyldodecyl)-4-[1-(4-hydroxyphenyl)dodecyl]phenol?
The InChIKey is JDJANJFKFRHTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H82O2S/c1-4-7-10-13-16-19-22-25-28-31-40-51-48(33-30-27-24-21-18-15-12-9-6-3)46-41-43(36-39-47(46)50)45(42-34-37-44(49)38-35-42)32-29-26-23-20-17-14-11-8-5-2/h34-39,41,45,48-50H,4-33,40H2,1-3H3.
What are the key properties of 2-(1-dodecylsulfanyldodecyl)-4-[1-(4-hydroxyphenyl)dodecyl]phenol?
2-(1-dodecylsulfanyldodecyl)-4-[1-(4-hydroxyphenyl)dodecyl]phenol has a molecular weight of 723.25 g/mol, XLogP of 16.77, 35 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-dodecylsulfanyldodecyl)-4-[1-(4-hydroxyphenyl)dodecyl]phenol is sourced from PubChem (CID 155658154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).