2-[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]sulfanyl-4-methyl-6-(1-methylcyclohexyl)phenol

C28H38O2S — CID 21499287

IUPAC2-[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]sulfanyl-4-methyl-6-(1-methylcyclohexyl)phenol
SMILESCc1cc(Sc2cc(C)cc(C3(C)CCCCC3)c2O)c(O)c(C2(C)CCCCC2)c1
InChIInChI=1S/C28H38O2S/c1-19-15-21(27(3)11-7-5-8-12-27)25(29)23(17-19)31-24-18-20(2)16-22(26(24)30)28(4)13-9-6-10-14-28/h15-18,29-30H,5-14H2,1-4H3
InChIKeyDFDPQOKSLUBESV-UHFFFAOYSA-N
MW438.68 g/mol
LogP8.31
Rot. Bonds4

About 2-[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]sulfanyl-4-methyl-6-(1-methylcyclohexyl)phenol

2-[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]sulfanyl-4-methyl-6-(1-methylcyclohexyl)phenol (PubChem CID 21499287) has the molecular formula C28H38O2S and a molecular weight of 438.68 g/mol. Its IUPAC name is 2-[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]sulfanyl-4-methyl-6-(1-methylcyclohexyl)phenol.

Molecular Properties

Compound Name2-[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]sulfanyl-4-methyl-6-(1-methylcyclohexyl)phenol
PubChem CID21499287
Molecular FormulaC28H38O2S
Molecular Weight438.68 g/mol
Exact Mass438.26
IUPAC Name2-[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]sulfanyl-4-methyl-6-(1-methylcyclohexyl)phenol
SMILESCc1cc(Sc2cc(C)cc(C3(C)CCCCC3)c2O)c(O)c(C2(C)CCCCC2)c1
InChIInChI=1S/C28H38O2S/c1-19-15-21(27(3)11-7-5-8-12-27)25(29)23(17-19)31-24-18-20(2)16-22(26(24)30)28(4)13-9-6-10-14-28/h15-18,29-30H,5-14H2,1-4H3
InChIKeyDFDPQOKSLUBESV-UHFFFAOYSA-N
XLogP8.31
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.68
LogP ≤ 58.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]sulfanyl-4-methyl-6-(1-methylcyclohexyl)phenol?
The IUPAC name of 2-[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]sulfanyl-4-methyl-6-(1-methylcyclohexyl)phenol (CID 21499287) is 2-[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]sulfanyl-4-methyl-6-(1-methylcyclohexyl)phenol.
What is the SMILES notation for 2-[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]sulfanyl-4-methyl-6-(1-methylcyclohexyl)phenol?
The canonical SMILES for 2-[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]sulfanyl-4-methyl-6-(1-methylcyclohexyl)phenol is Cc1cc(Sc2cc(C)cc(C3(C)CCCCC3)c2O)c(O)c(C2(C)CCCCC2)c1.
What is the InChIKey of 2-[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]sulfanyl-4-methyl-6-(1-methylcyclohexyl)phenol?
The InChIKey is DFDPQOKSLUBESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O2S/c1-19-15-21(27(3)11-7-5-8-12-27)25(29)23(17-19)31-24-18-20(2)16-22(26(24)30)28(4)13-9-6-10-14-28/h15-18,29-30H,5-14H2,1-4H3.
What are the key properties of 2-[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]sulfanyl-4-methyl-6-(1-methylcyclohexyl)phenol?
2-[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]sulfanyl-4-methyl-6-(1-methylcyclohexyl)phenol has a molecular weight of 438.68 g/mol, XLogP of 8.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]sulfanyl-4-methyl-6-(1-methylcyclohexyl)phenol is sourced from PubChem (CID 21499287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).