4-[2-[1-(4-hydroxyphenyl)dodecan-2-ylsulfanyl]dodecyl]phenol

C36H58O2S — CID 21440314

IUPAC4-[2-[1-(4-hydroxyphenyl)dodecan-2-ylsulfanyl]dodecyl]phenol
SMILESCCCCCCCCCCC(Cc1ccc(O)cc1)SC(CCCCCCCCCC)Cc1ccc(O)cc1
InChIInChI=1S/C36H58O2S/c1-3-5-7-9-11-13-15-17-19-35(29-31-21-25-33(37)26-22-31)39-36(30-32-23-27-34(38)28-24-32)20-18-16-14-12-10-8-6-4-2/h21-28,35-38H,3-20,29-30H2,1-2H3
InChIKeyYJEAWSOZCXLDIE-UHFFFAOYSA-N
MW554.93 g/mol
LogP11.41
Rot. Bonds24

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

4-[2-[1-(4-hydroxyphenyl)dodecan-2-ylsulfanyl]dodecyl]phenol (PubChem CID 21440314) has the molecular formula C36H58O2S and a molecular weight of 554.93 g/mol. Its IUPAC name is 4-[2-[1-(4-hydroxyphenyl)dodecan-2-ylsulfanyl]dodecyl]phenol.

Molecular Properties

Compound Name4-[2-[1-(4-hydroxyphenyl)dodecan-2-ylsulfanyl]dodecyl]phenol
PubChem CID21440314
Molecular FormulaC36H58O2S
Molecular Weight554.93 g/mol
Exact Mass554.42
IUPAC Name4-[2-[1-(4-hydroxyphenyl)dodecan-2-ylsulfanyl]dodecyl]phenol
SMILESCCCCCCCCCCC(Cc1ccc(O)cc1)SC(CCCCCCCCCC)Cc1ccc(O)cc1
InChIInChI=1S/C36H58O2S/c1-3-5-7-9-11-13-15-17-19-35(29-31-21-25-33(37)26-22-31)39-36(30-32-23-27-34(38)28-24-32)20-18-16-14-12-10-8-6-4-2/h21-28,35-38H,3-20,29-30H2,1-2H3
InChIKeyYJEAWSOZCXLDIE-UHFFFAOYSA-N
XLogP11.41
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.93
LogP ≤ 511.41
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-(2-butyltetradecyl)phenol
CID 70630098
4-(2-aminooctyl)phenol
CID 69403996
1-(4-hydroxyphenyl)octane-2,3-diol
CID 91510264
4-(2-butylheptyl)phenol
CID 118370129
4-[(2S,3R)-2-amino-3-hydroxydodecyl]phenol
CID 118735813
4-(3-heptyldodecyl)phenol
CID 118876079
1-(4-hydroxyphenyl)heptane-2,3-diol
CID 91525672
methyl (2R)-2-[(4-hydroxyphenyl)methyl]heptanoate;hydrochloride
CID 175479387
8-heptadecan-8-ylsulfanylheptadecane
CID 54218677
4-(1-hydroxytridecyl)phenol
CID 57120972
4-hexadecan-7-ylphenol
CID 71320883
N-[(2S,3R)-3-hydroxy-1-(4-hydroxyphenyl)tetradecan-2-yl]acetamide
CID 156581196

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(4-hydroxyphenyl)dodecan-2-ylsulfanyl]dodecyl]phenol?
The IUPAC name of 4-[2-[1-(4-hydroxyphenyl)dodecan-2-ylsulfanyl]dodecyl]phenol (CID 21440314) is 4-[2-[1-(4-hydroxyphenyl)dodecan-2-ylsulfanyl]dodecyl]phenol.
What is the SMILES notation for 4-[2-[1-(4-hydroxyphenyl)dodecan-2-ylsulfanyl]dodecyl]phenol?
The canonical SMILES for 4-[2-[1-(4-hydroxyphenyl)dodecan-2-ylsulfanyl]dodecyl]phenol is CCCCCCCCCCC(Cc1ccc(O)cc1)SC(CCCCCCCCCC)Cc1ccc(O)cc1.
What is the InChIKey of 4-[2-[1-(4-hydroxyphenyl)dodecan-2-ylsulfanyl]dodecyl]phenol?
The InChIKey is YJEAWSOZCXLDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58O2S/c1-3-5-7-9-11-13-15-17-19-35(29-31-21-25-33(37)26-22-31)39-36(30-32-23-27-34(38)28-24-32)20-18-16-14-12-10-8-6-4-2/h21-28,35-38H,3-20,29-30H2,1-2H3.
What are the key properties of 4-[2-[1-(4-hydroxyphenyl)dodecan-2-ylsulfanyl]dodecyl]phenol?
4-[2-[1-(4-hydroxyphenyl)dodecan-2-ylsulfanyl]dodecyl]phenol has a molecular weight of 554.93 g/mol, XLogP of 11.41, 24 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(4-hydroxyphenyl)dodecan-2-ylsulfanyl]dodecyl]phenol is sourced from PubChem (CID 21440314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).