2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfinyl-4-methylphenol

C22H30O3S — CID 1270912

IUPAC2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfinyl-4-methylphenol
SMILESCc1cc(S(=O)c2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C22H30O3S/c1-13-9-15(21(3,4)5)19(23)17(11-13)26(25)18-12-14(2)10-16(20(18)24)22(6,7)8/h9-12,23-24H,1-8H3
InChIKeyUYCYHQZXSNDUEK-UHFFFAOYSA-N
MW374.55 g/mol
LogP5.48
Rot. Bonds2

About 2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfinyl-4-methylphenol

2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfinyl-4-methylphenol (PubChem CID 1270912) has the molecular formula C22H30O3S and a molecular weight of 374.55 g/mol. Its IUPAC name is 2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfinyl-4-methylphenol.

Molecular Properties

Compound Name2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfinyl-4-methylphenol
PubChem CID1270912
Molecular FormulaC22H30O3S
Molecular Weight374.55 g/mol
Exact Mass374.19
IUPAC Name2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfinyl-4-methylphenol
SMILESCc1cc(S(=O)c2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C22H30O3S/c1-13-9-15(21(3,4)5)19(23)17(11-13)26(25)18-12-14(2)10-16(20(18)24)22(6,7)8/h9-12,23-24H,1-8H3
InChIKeyUYCYHQZXSNDUEK-UHFFFAOYSA-N
XLogP5.48
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.55
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfinyl-4-methylphenol?
The IUPAC name of 2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfinyl-4-methylphenol (CID 1270912) is 2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfinyl-4-methylphenol.
What is the SMILES notation for 2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfinyl-4-methylphenol?
The canonical SMILES for 2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfinyl-4-methylphenol is Cc1cc(S(=O)c2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfinyl-4-methylphenol?
The InChIKey is UYCYHQZXSNDUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O3S/c1-13-9-15(21(3,4)5)19(23)17(11-13)26(25)18-12-14(2)10-16(20(18)24)22(6,7)8/h9-12,23-24H,1-8H3.
What are the key properties of 2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfinyl-4-methylphenol?
2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfinyl-4-methylphenol has a molecular weight of 374.55 g/mol, XLogP of 5.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfinyl-4-methylphenol is sourced from PubChem (CID 1270912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).