2,6-dicyclohexyl-4-(2,4,4-trimethylpentan-2-ylsulfanyl)phenol

C26H42OS — CID 66619563

IUPAC2,6-dicyclohexyl-4-(2,4,4-trimethylpentan-2-ylsulfanyl)phenol
SMILESCC(C)(C)CC(C)(C)Sc1cc(C2CCCCC2)c(O)c(C2CCCCC2)c1
InChIInChI=1S/C26H42OS/c1-25(2,3)18-26(4,5)28-21-16-22(19-12-8-6-9-13-19)24(27)23(17-21)20-14-10-7-11-15-20/h16-17,19-20,27H,6-15,18H2,1-5H3
InChIKeyLJRBONXAGNYACS-UHFFFAOYSA-N
MW402.69 g/mol
LogP8.79
Rot. Bonds5

About 2,6-dicyclohexyl-4-(2,4,4-trimethylpentan-2-ylsulfanyl)phenol

2,6-dicyclohexyl-4-(2,4,4-trimethylpentan-2-ylsulfanyl)phenol (PubChem CID 66619563) has the molecular formula C26H42OS and a molecular weight of 402.69 g/mol. Its IUPAC name is 2,6-dicyclohexyl-4-(2,4,4-trimethylpentan-2-ylsulfanyl)phenol.

Molecular Properties

Compound Name2,6-dicyclohexyl-4-(2,4,4-trimethylpentan-2-ylsulfanyl)phenol
PubChem CID66619563
Molecular FormulaC26H42OS
Molecular Weight402.69 g/mol
Exact Mass402.30
IUPAC Name2,6-dicyclohexyl-4-(2,4,4-trimethylpentan-2-ylsulfanyl)phenol
SMILESCC(C)(C)CC(C)(C)Sc1cc(C2CCCCC2)c(O)c(C2CCCCC2)c1
InChIInChI=1S/C26H42OS/c1-25(2,3)18-26(4,5)28-21-16-22(19-12-8-6-9-13-19)24(27)23(17-21)20-14-10-7-11-15-20/h16-17,19-20,27H,6-15,18H2,1-5H3
InChIKeyLJRBONXAGNYACS-UHFFFAOYSA-N
XLogP8.79
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.69
LogP ≤ 58.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-dicyclohexyl-4-(2,4,4-trimethylpentan-2-ylsulfanyl)phenol?
The IUPAC name of 2,6-dicyclohexyl-4-(2,4,4-trimethylpentan-2-ylsulfanyl)phenol (CID 66619563) is 2,6-dicyclohexyl-4-(2,4,4-trimethylpentan-2-ylsulfanyl)phenol.
What is the SMILES notation for 2,6-dicyclohexyl-4-(2,4,4-trimethylpentan-2-ylsulfanyl)phenol?
The canonical SMILES for 2,6-dicyclohexyl-4-(2,4,4-trimethylpentan-2-ylsulfanyl)phenol is CC(C)(C)CC(C)(C)Sc1cc(C2CCCCC2)c(O)c(C2CCCCC2)c1.
What is the InChIKey of 2,6-dicyclohexyl-4-(2,4,4-trimethylpentan-2-ylsulfanyl)phenol?
The InChIKey is LJRBONXAGNYACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42OS/c1-25(2,3)18-26(4,5)28-21-16-22(19-12-8-6-9-13-19)24(27)23(17-21)20-14-10-7-11-15-20/h16-17,19-20,27H,6-15,18H2,1-5H3.
What are the key properties of 2,6-dicyclohexyl-4-(2,4,4-trimethylpentan-2-ylsulfanyl)phenol?
2,6-dicyclohexyl-4-(2,4,4-trimethylpentan-2-ylsulfanyl)phenol has a molecular weight of 402.69 g/mol, XLogP of 8.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dicyclohexyl-4-(2,4,4-trimethylpentan-2-ylsulfanyl)phenol is sourced from PubChem (CID 66619563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).