3-cyclohexyl-4-(2-cyclohexyl-4-hydroxyphenyl)sulfanylphenol;octadecan-1-ol

C42H68O3S — CID 67820971

IUPAC3-cyclohexyl-4-(2-cyclohexyl-4-hydroxyphenyl)sulfanylphenol;octadecan-1-ol
SMILESCCCCCCCCCCCCCCCCCCO.Oc1ccc(Sc2ccc(O)cc2C2CCCCC2)c(C2CCCCC2)c1
InChIInChI=1S/C24H30O2S.C18H38O/c25-19-11-13-23(21(15-19)17-7-3-1-4-8-17)27-24-14-12-20(26)16-22(24)18-9-5-2-6-10-18;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h11-18,25-26H,1-10H2;19H,2-18H2,1H3
InChIKeyJUPPIFLYHTZKQH-UHFFFAOYSA-N
MW653.07 g/mol
LogP13.58
Rot. Bonds20

About 3-cyclohexyl-4-(2-cyclohexyl-4-hydroxyphenyl)sulfanylphenol;octadecan-1-ol

3-cyclohexyl-4-(2-cyclohexyl-4-hydroxyphenyl)sulfanylphenol;octadecan-1-ol (PubChem CID 67820971) has the molecular formula C42H68O3S and a molecular weight of 653.07 g/mol. Its IUPAC name is 3-cyclohexyl-4-(2-cyclohexyl-4-hydroxyphenyl)sulfanylphenol;octadecan-1-ol.

Molecular Properties

Compound Name3-cyclohexyl-4-(2-cyclohexyl-4-hydroxyphenyl)sulfanylphenol;octadecan-1-ol
PubChem CID67820971
Molecular FormulaC42H68O3S
Molecular Weight653.07 g/mol
Exact Mass652.49
IUPAC Name3-cyclohexyl-4-(2-cyclohexyl-4-hydroxyphenyl)sulfanylphenol;octadecan-1-ol
SMILESCCCCCCCCCCCCCCCCCCO.Oc1ccc(Sc2ccc(O)cc2C2CCCCC2)c(C2CCCCC2)c1
InChIInChI=1S/C24H30O2S.C18H38O/c25-19-11-13-23(21(15-19)17-7-3-1-4-8-17)27-24-14-12-20(26)16-22(24)18-9-5-2-6-10-18;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h11-18,25-26H,1-10H2;19H,2-18H2,1H3
InChIKeyJUPPIFLYHTZKQH-UHFFFAOYSA-N
XLogP13.58
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.07
LogP ≤ 513.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-cyclohexyl-4-(2-cyclohexyl-4-hydroxyphenyl)sulfanylphenol;octadecan-1-ol with MolForge

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Related Compounds

3-cyclohexyl-4-(2-cyclohexyl-4-hydroxyphenyl)sulfanylphenol
CID 54067427
2,6-dicyclohexyl-4-[1-(3,5-dicyclohexyl-4-hydroxyphenyl)heptyl]phenol
CID 139824888
2,6-dicyclohexyl-4-[1-(3,5-dicyclohexyl-4-hydroxyphenyl)hexyl]phenol
CID 139824988
cyclopentane;heptan-1-ol
CID 67743397
cyclohexanol;octan-1-ol
CID 67205561
2-cyclohexyl-4-decyl-6-methylphenol
CID 174344111
cyclohexane;bis(pentan-1-ol)
CID 159060972
cycloheptane;bis(pentan-1-ol)
CID 140562210
1-cyclohexyl-2-heptylbenzene
CID 154399814
hexadecan-1-ol;pentane
CID 175595419
3-[5-hydroxy-2-(2-methyloctadecan-2-yl)phenyl]sulfanyl-4-(2-methyloctadecan-2-yl)phenol
CID 57144494
4-tert-butyl-2-cyclohexyl-6-hexadecan-2-ylphenol
CID 18961339

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-4-(2-cyclohexyl-4-hydroxyphenyl)sulfanylphenol;octadecan-1-ol?
The IUPAC name of 3-cyclohexyl-4-(2-cyclohexyl-4-hydroxyphenyl)sulfanylphenol;octadecan-1-ol (CID 67820971) is 3-cyclohexyl-4-(2-cyclohexyl-4-hydroxyphenyl)sulfanylphenol;octadecan-1-ol.
What is the SMILES notation for 3-cyclohexyl-4-(2-cyclohexyl-4-hydroxyphenyl)sulfanylphenol;octadecan-1-ol?
The canonical SMILES for 3-cyclohexyl-4-(2-cyclohexyl-4-hydroxyphenyl)sulfanylphenol;octadecan-1-ol is CCCCCCCCCCCCCCCCCCO.Oc1ccc(Sc2ccc(O)cc2C2CCCCC2)c(C2CCCCC2)c1.
What is the InChIKey of 3-cyclohexyl-4-(2-cyclohexyl-4-hydroxyphenyl)sulfanylphenol;octadecan-1-ol?
The InChIKey is JUPPIFLYHTZKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O2S.C18H38O/c25-19-11-13-23(21(15-19)17-7-3-1-4-8-17)27-24-14-12-20(26)16-22(24)18-9-5-2-6-10-18;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h11-18,25-26H,1-10H2;19H,2-18H2,1H3.
What are the key properties of 3-cyclohexyl-4-(2-cyclohexyl-4-hydroxyphenyl)sulfanylphenol;octadecan-1-ol?
3-cyclohexyl-4-(2-cyclohexyl-4-hydroxyphenyl)sulfanylphenol;octadecan-1-ol has a molecular weight of 653.07 g/mol, XLogP of 13.58, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-4-(2-cyclohexyl-4-hydroxyphenyl)sulfanylphenol;octadecan-1-ol is sourced from PubChem (CID 67820971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).