3-[5-hydroxy-2-(2-methyloctadecan-2-yl)phenyl]sulfanyl-4-(2-methyloctadecan-2-yl)phenol

C50H86O2S — CID 57144494

IUPAC3-[5-hydroxy-2-(2-methyloctadecan-2-yl)phenyl]sulfanyl-4-(2-methyloctadecan-2-yl)phenol
SMILESCCCCCCCCCCCCCCCCC(C)(C)c1ccc(O)cc1Sc1cc(O)ccc1C(C)(C)CCCCCCCCCCCCCCCC
InChIInChI=1S/C50H86O2S/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-49(3,4)45-37-35-43(51)41-47(45)53-48-42-44(52)36-38-46(48)50(5,6)40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h35-38,41-42,51-52H,7-34,39-40H2,1-6H3
InChIKeyNVLRXLYNMCQARC-UHFFFAOYSA-N
MW751.30 g/mol
LogP17.55
Rot. Bonds34

About 3-[5-hydroxy-2-(2-methyloctadecan-2-yl)phenyl]sulfanyl-4-(2-methyloctadecan-2-yl)phenol

3-[5-hydroxy-2-(2-methyloctadecan-2-yl)phenyl]sulfanyl-4-(2-methyloctadecan-2-yl)phenol (PubChem CID 57144494) has the molecular formula C50H86O2S and a molecular weight of 751.30 g/mol. Its IUPAC name is 3-[5-hydroxy-2-(2-methyloctadecan-2-yl)phenyl]sulfanyl-4-(2-methyloctadecan-2-yl)phenol.

Molecular Properties

Compound Name3-[5-hydroxy-2-(2-methyloctadecan-2-yl)phenyl]sulfanyl-4-(2-methyloctadecan-2-yl)phenol
PubChem CID57144494
Molecular FormulaC50H86O2S
Molecular Weight751.30 g/mol
Exact Mass750.63
IUPAC Name3-[5-hydroxy-2-(2-methyloctadecan-2-yl)phenyl]sulfanyl-4-(2-methyloctadecan-2-yl)phenol
SMILESCCCCCCCCCCCCCCCCC(C)(C)c1ccc(O)cc1Sc1cc(O)ccc1C(C)(C)CCCCCCCCCCCCCCCC
InChIInChI=1S/C50H86O2S/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-49(3,4)45-37-35-43(51)41-47(45)53-48-42-44(52)36-38-46(48)50(5,6)40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h35-38,41-42,51-52H,7-34,39-40H2,1-6H3
InChIKeyNVLRXLYNMCQARC-UHFFFAOYSA-N
XLogP17.55
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.30
LogP ≤ 517.55
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

3,6-bis(2-methylheptan-2-yl)benzene-1,2-diol
CID 54503359
2,6-bis(2-methyloctan-2-yl)phenol
CID 87300429
2,5-bis(2-methylheptan-2-yl)phenol
CID 87703895
bis(2-[2-hydroxy-5-(2-methylheptan-2-yl)phenyl]sulfanyl-4-(2-methylheptan-2-yl)phenol);nickel
CID 87330010
4-(2-hydroxyheptan-2-yl)phenol
CID 83075318
5-(2-methylheptan-2-yl)benzene-1,3-diol
CID 12713057
4-hydroxy-3-(2-methylpentadecan-2-yl)benzonitrile
CID 91884767
1-methyl-2-(2-methylnonan-2-yl)benzene
CID 173398829
3-decyl-4-[2-(2-decyl-4-hydroxyphenyl)butan-2-yl]phenol
CID 163939589
4-[1-hydroxy-1-(4-hydroxyphenyl)hexyl]phenol
CID 176549598
2-[[2-hydroxy-5-methyl-3-(2-methyloctan-2-yl)phenyl]methyl]-4-methyl-6-(2-methyloctan-2-yl)phenol
CID 22325373
5-ethyl-4-[[2-ethyl-4-hydroxy-5-(2-methylundecan-2-yl)phenyl]methyl]-2-(2-methylundecan-2-yl)phenol
CID 21499187

Frequently Asked Questions

What is the IUPAC name of 3-[5-hydroxy-2-(2-methyloctadecan-2-yl)phenyl]sulfanyl-4-(2-methyloctadecan-2-yl)phenol?
The IUPAC name of 3-[5-hydroxy-2-(2-methyloctadecan-2-yl)phenyl]sulfanyl-4-(2-methyloctadecan-2-yl)phenol (CID 57144494) is 3-[5-hydroxy-2-(2-methyloctadecan-2-yl)phenyl]sulfanyl-4-(2-methyloctadecan-2-yl)phenol.
What is the SMILES notation for 3-[5-hydroxy-2-(2-methyloctadecan-2-yl)phenyl]sulfanyl-4-(2-methyloctadecan-2-yl)phenol?
The canonical SMILES for 3-[5-hydroxy-2-(2-methyloctadecan-2-yl)phenyl]sulfanyl-4-(2-methyloctadecan-2-yl)phenol is CCCCCCCCCCCCCCCCC(C)(C)c1ccc(O)cc1Sc1cc(O)ccc1C(C)(C)CCCCCCCCCCCCCCCC.
What is the InChIKey of 3-[5-hydroxy-2-(2-methyloctadecan-2-yl)phenyl]sulfanyl-4-(2-methyloctadecan-2-yl)phenol?
The InChIKey is NVLRXLYNMCQARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H86O2S/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-49(3,4)45-37-35-43(51)41-47(45)53-48-42-44(52)36-38-46(48)50(5,6)40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h35-38,41-42,51-52H,7-34,39-40H2,1-6H3.
What are the key properties of 3-[5-hydroxy-2-(2-methyloctadecan-2-yl)phenyl]sulfanyl-4-(2-methyloctadecan-2-yl)phenol?
3-[5-hydroxy-2-(2-methyloctadecan-2-yl)phenyl]sulfanyl-4-(2-methyloctadecan-2-yl)phenol has a molecular weight of 751.30 g/mol, XLogP of 17.55, 34 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-hydroxy-2-(2-methyloctadecan-2-yl)phenyl]sulfanyl-4-(2-methyloctadecan-2-yl)phenol is sourced from PubChem (CID 57144494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).