4-[2-(11-hydroxyundecylsulfanyl)-2-(4-methoxyphenyl)ethyl]phenol

C26H38O3S — CID 10410461

IUPAC4-[2-(11-hydroxyundecylsulfanyl)-2-(4-methoxyphenyl)ethyl]phenol
SMILESCOc1ccc(C(Cc2ccc(O)cc2)SCCCCCCCCCCCO)cc1
InChIInChI=1S/C26H38O3S/c1-29-25-17-13-23(14-18-25)26(21-22-11-15-24(28)16-12-22)30-20-10-8-6-4-2-3-5-7-9-19-27/h11-18,26-28H,2-10,19-21H2,1H3
InChIKeyBUWNFPIZFCVUQH-UHFFFAOYSA-N
MW430.65 g/mol
LogP6.92
Rot. Bonds16

About 4-[2-(11-hydroxyundecylsulfanyl)-2-(4-methoxyphenyl)ethyl]phenol

4-[2-(11-hydroxyundecylsulfanyl)-2-(4-methoxyphenyl)ethyl]phenol (PubChem CID 10410461) has the molecular formula C26H38O3S and a molecular weight of 430.65 g/mol. Its IUPAC name is 4-[2-(11-hydroxyundecylsulfanyl)-2-(4-methoxyphenyl)ethyl]phenol.

Molecular Properties

Compound Name4-[2-(11-hydroxyundecylsulfanyl)-2-(4-methoxyphenyl)ethyl]phenol
PubChem CID10410461
Molecular FormulaC26H38O3S
Molecular Weight430.65 g/mol
Exact Mass430.25
IUPAC Name4-[2-(11-hydroxyundecylsulfanyl)-2-(4-methoxyphenyl)ethyl]phenol
SMILESCOc1ccc(C(Cc2ccc(O)cc2)SCCCCCCCCCCCO)cc1
InChIInChI=1S/C26H38O3S/c1-29-25-17-13-23(14-18-25)26(21-22-11-15-24(28)16-12-22)30-20-10-8-6-4-2-3-5-7-9-19-27/h11-18,26-28H,2-10,19-21H2,1H3
InChIKeyBUWNFPIZFCVUQH-UHFFFAOYSA-N
XLogP6.92
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.65
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1,2-bis(4-methoxyphenyl)ethylsulfanyl]propanoic acid
CID 10472821
6-(2-amino-5-methoxyphenyl)sulfanylhexan-1-ol
CID 107703997
4-[2-[1-(4-methoxyphenyl)ethylamino]propyl]phenol
CID 81337841
(1S)-1-(4-methoxyphenyl)pentane-1,5-diol
CID 92859928
2-amino-3-(4-methoxyphenyl)propan-1-ol
CID 14412118
(2S)-2-amino-3-(4-methoxyphenyl)propan-1-ol
CID 11788635
3-(2-hydroxyethylsulfanyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-ol
CID 71613218
(2S)-2-amino-3-(4-methoxyphenyl)propan-1-ol;hydrochloride
CID 131875869
4-[(3S,4R)-4-(4-methoxyphenyl)hexan-3-yl]phenol
CID 11954178
methane;4-methoxyphenol
CID 159494332
2-[(4-methoxyphenyl)methyl]propane-1,3-diol
CID 11008852
4-[[1-(4-methoxyphenyl)-2-phenylethyl]amino]butan-1-ol;hydrochloride
CID 54602354

Frequently Asked Questions

What is the IUPAC name of 4-[2-(11-hydroxyundecylsulfanyl)-2-(4-methoxyphenyl)ethyl]phenol?
The IUPAC name of 4-[2-(11-hydroxyundecylsulfanyl)-2-(4-methoxyphenyl)ethyl]phenol (CID 10410461) is 4-[2-(11-hydroxyundecylsulfanyl)-2-(4-methoxyphenyl)ethyl]phenol.
What is the SMILES notation for 4-[2-(11-hydroxyundecylsulfanyl)-2-(4-methoxyphenyl)ethyl]phenol?
The canonical SMILES for 4-[2-(11-hydroxyundecylsulfanyl)-2-(4-methoxyphenyl)ethyl]phenol is COc1ccc(C(Cc2ccc(O)cc2)SCCCCCCCCCCCO)cc1.
What is the InChIKey of 4-[2-(11-hydroxyundecylsulfanyl)-2-(4-methoxyphenyl)ethyl]phenol?
The InChIKey is BUWNFPIZFCVUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O3S/c1-29-25-17-13-23(14-18-25)26(21-22-11-15-24(28)16-12-22)30-20-10-8-6-4-2-3-5-7-9-19-27/h11-18,26-28H,2-10,19-21H2,1H3.
What are the key properties of 4-[2-(11-hydroxyundecylsulfanyl)-2-(4-methoxyphenyl)ethyl]phenol?
4-[2-(11-hydroxyundecylsulfanyl)-2-(4-methoxyphenyl)ethyl]phenol has a molecular weight of 430.65 g/mol, XLogP of 6.92, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(11-hydroxyundecylsulfanyl)-2-(4-methoxyphenyl)ethyl]phenol is sourced from PubChem (CID 10410461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).