6,6-ditert-butyl-2-(2-hydroxy-5-methylphenyl)sulfanyl-4-methylcyclohexa-1,3-dien-1-ol

C22H32O2S — CID 121470730

IUPAC6,6-ditert-butyl-2-(2-hydroxy-5-methylphenyl)sulfanyl-4-methylcyclohexa-1,3-dien-1-ol
SMILESCC1=CC(Sc2cc(C)ccc2O)=C(O)C(C(C)(C)C)(C(C)(C)C)C1
InChIInChI=1S/C22H32O2S/c1-14-9-10-16(23)17(11-14)25-18-12-15(2)13-22(19(18)24,20(3,4)5)21(6,7)8/h9-12,23-24H,13H2,1-8H3
InChIKeyYWRISWGHCXLLTG-UHFFFAOYSA-N
MW360.56 g/mol
LogP6.99
Rot. Bonds2

About 6,6-ditert-butyl-2-(2-hydroxy-5-methylphenyl)sulfanyl-4-methylcyclohexa-1,3-dien-1-ol

6,6-ditert-butyl-2-(2-hydroxy-5-methylphenyl)sulfanyl-4-methylcyclohexa-1,3-dien-1-ol (PubChem CID 121470730) has the molecular formula C22H32O2S and a molecular weight of 360.56 g/mol. Its IUPAC name is 6,6-ditert-butyl-2-(2-hydroxy-5-methylphenyl)sulfanyl-4-methylcyclohexa-1,3-dien-1-ol.

Molecular Properties

Compound Name6,6-ditert-butyl-2-(2-hydroxy-5-methylphenyl)sulfanyl-4-methylcyclohexa-1,3-dien-1-ol
PubChem CID121470730
Molecular FormulaC22H32O2S
Molecular Weight360.56 g/mol
Exact Mass360.21
IUPAC Name6,6-ditert-butyl-2-(2-hydroxy-5-methylphenyl)sulfanyl-4-methylcyclohexa-1,3-dien-1-ol
SMILESCC1=CC(Sc2cc(C)ccc2O)=C(O)C(C(C)(C)C)(C(C)(C)C)C1
InChIInChI=1S/C22H32O2S/c1-14-9-10-16(23)17(11-14)25-18-12-15(2)13-22(19(18)24,20(3,4)5)21(6,7)8/h9-12,23-24H,13H2,1-8H3
InChIKeyYWRISWGHCXLLTG-UHFFFAOYSA-N
XLogP6.99
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.56
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6,6-ditert-butyl-2-(2-hydroxy-5-methylphenyl)sulfanyl-4-methylcyclohexa-1,3-dien-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,6-ditert-butyl-2-(2-hydroxy-5-methylphenyl)sulfanyl-4-methylcyclohexa-1,3-dien-1-ol?
The IUPAC name of 6,6-ditert-butyl-2-(2-hydroxy-5-methylphenyl)sulfanyl-4-methylcyclohexa-1,3-dien-1-ol (CID 121470730) is 6,6-ditert-butyl-2-(2-hydroxy-5-methylphenyl)sulfanyl-4-methylcyclohexa-1,3-dien-1-ol.
What is the SMILES notation for 6,6-ditert-butyl-2-(2-hydroxy-5-methylphenyl)sulfanyl-4-methylcyclohexa-1,3-dien-1-ol?
The canonical SMILES for 6,6-ditert-butyl-2-(2-hydroxy-5-methylphenyl)sulfanyl-4-methylcyclohexa-1,3-dien-1-ol is CC1=CC(Sc2cc(C)ccc2O)=C(O)C(C(C)(C)C)(C(C)(C)C)C1.
What is the InChIKey of 6,6-ditert-butyl-2-(2-hydroxy-5-methylphenyl)sulfanyl-4-methylcyclohexa-1,3-dien-1-ol?
The InChIKey is YWRISWGHCXLLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O2S/c1-14-9-10-16(23)17(11-14)25-18-12-15(2)13-22(19(18)24,20(3,4)5)21(6,7)8/h9-12,23-24H,13H2,1-8H3.
What are the key properties of 6,6-ditert-butyl-2-(2-hydroxy-5-methylphenyl)sulfanyl-4-methylcyclohexa-1,3-dien-1-ol?
6,6-ditert-butyl-2-(2-hydroxy-5-methylphenyl)sulfanyl-4-methylcyclohexa-1,3-dien-1-ol has a molecular weight of 360.56 g/mol, XLogP of 6.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-ditert-butyl-2-(2-hydroxy-5-methylphenyl)sulfanyl-4-methylcyclohexa-1,3-dien-1-ol is sourced from PubChem (CID 121470730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).