2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol;2,6-ditert-butyl-4-(4-methylcyclohexyl)phenol

C43H64O3S — CID 91074581

IUPAC2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol;2,6-ditert-butyl-4-(4-methylcyclohexyl)phenol
SMILESCC1CCC(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1.Cc1cc(O)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(O)cc1C
InChIInChI=1S/C22H30O2S.C21H34O/c1-13-9-17(23)15(21(3,4)5)11-19(13)25-20-12-16(22(6,7)8)18(24)10-14(20)2;1-14-8-10-15(11-9-14)16-12-17(20(2,3)4)19(22)18(13-16)21(5,6)7/h9-12,23-24H,1-8H3;12-15,22H,8-11H2,1-7H3
InChIKeyRQKSLVGTEJIXDN-UHFFFAOYSA-N
MW661.05 g/mol
LogP12.74
Rot. Bonds3

About 2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol;2,6-ditert-butyl-4-(4-methylcyclohexyl)phenol

2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol;2,6-ditert-butyl-4-(4-methylcyclohexyl)phenol (PubChem CID 91074581) has the molecular formula C43H64O3S and a molecular weight of 661.05 g/mol. Its IUPAC name is 2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol;2,6-ditert-butyl-4-(4-methylcyclohexyl)phenol.

Molecular Properties

Compound Name2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol;2,6-ditert-butyl-4-(4-methylcyclohexyl)phenol
PubChem CID91074581
Molecular FormulaC43H64O3S
Molecular Weight661.05 g/mol
Exact Mass660.46
IUPAC Name2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol;2,6-ditert-butyl-4-(4-methylcyclohexyl)phenol
SMILESCC1CCC(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1.Cc1cc(O)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(O)cc1C
InChIInChI=1S/C22H30O2S.C21H34O/c1-13-9-17(23)15(21(3,4)5)11-19(13)25-20-12-16(22(6,7)8)18(24)10-14(20)2;1-14-8-10-15(11-9-14)16-12-17(20(2,3)4)19(22)18(13-16)21(5,6)7/h9-12,23-24H,1-8H3;12-15,22H,8-11H2,1-7H3
InChIKeyRQKSLVGTEJIXDN-UHFFFAOYSA-N
XLogP12.74
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.05
LogP ≤ 512.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol;2,6-ditert-butyl-4-(4-methylcyclohexyl)phenol?
The IUPAC name of 2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol;2,6-ditert-butyl-4-(4-methylcyclohexyl)phenol (CID 91074581) is 2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol;2,6-ditert-butyl-4-(4-methylcyclohexyl)phenol.
What is the SMILES notation for 2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol;2,6-ditert-butyl-4-(4-methylcyclohexyl)phenol?
The canonical SMILES for 2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol;2,6-ditert-butyl-4-(4-methylcyclohexyl)phenol is CC1CCC(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1.Cc1cc(O)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(O)cc1C.
What is the InChIKey of 2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol;2,6-ditert-butyl-4-(4-methylcyclohexyl)phenol?
The InChIKey is RQKSLVGTEJIXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O2S.C21H34O/c1-13-9-17(23)15(21(3,4)5)11-19(13)25-20-12-16(22(6,7)8)18(24)10-14(20)2;1-14-8-10-15(11-9-14)16-12-17(20(2,3)4)19(22)18(13-16)21(5,6)7/h9-12,23-24H,1-8H3;12-15,22H,8-11H2,1-7H3.
What are the key properties of 2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol;2,6-ditert-butyl-4-(4-methylcyclohexyl)phenol?
2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol;2,6-ditert-butyl-4-(4-methylcyclohexyl)phenol has a molecular weight of 661.05 g/mol, XLogP of 12.74, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol;2,6-ditert-butyl-4-(4-methylcyclohexyl)phenol is sourced from PubChem (CID 91074581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).