2-tert-butyl-4-(3-tert-butyl-4-hydroxy-5-methoxyphenyl)sulfanyl-6-methoxyphenol

C22H30O4S — CID 19389438

IUPAC2-tert-butyl-4-(3-tert-butyl-4-hydroxy-5-methoxyphenyl)sulfanyl-6-methoxyphenol
SMILESCOc1cc(Sc2cc(OC)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H30O4S/c1-21(2,3)15-9-13(11-17(25-7)19(15)23)27-14-10-16(22(4,5)6)20(24)18(12-14)26-8/h9-12,23-24H,1-8H3
InChIKeyXDNKCEPBXAAARX-UHFFFAOYSA-N
MW390.55 g/mol
LogP5.86
Rot. Bonds4

About 2-tert-butyl-4-(3-tert-butyl-4-hydroxy-5-methoxyphenyl)sulfanyl-6-methoxyphenol

2-tert-butyl-4-(3-tert-butyl-4-hydroxy-5-methoxyphenyl)sulfanyl-6-methoxyphenol (PubChem CID 19389438) has the molecular formula C22H30O4S and a molecular weight of 390.55 g/mol. Its IUPAC name is 2-tert-butyl-4-(3-tert-butyl-4-hydroxy-5-methoxyphenyl)sulfanyl-6-methoxyphenol.

Molecular Properties

Compound Name2-tert-butyl-4-(3-tert-butyl-4-hydroxy-5-methoxyphenyl)sulfanyl-6-methoxyphenol
PubChem CID19389438
Molecular FormulaC22H30O4S
Molecular Weight390.55 g/mol
Exact Mass390.19
IUPAC Name2-tert-butyl-4-(3-tert-butyl-4-hydroxy-5-methoxyphenyl)sulfanyl-6-methoxyphenol
SMILESCOc1cc(Sc2cc(OC)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H30O4S/c1-21(2,3)15-9-13(11-17(25-7)19(15)23)27-14-10-16(22(4,5)6)20(24)18(12-14)26-8/h9-12,23-24H,1-8H3
InChIKeyXDNKCEPBXAAARX-UHFFFAOYSA-N
XLogP5.86
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.55
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-tert-butyl-4-[3-tert-butyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxy]phenyl]sulfanyl-6-[(2-methylpropan-2-yl)oxy]phenol
CID 21499282
4-(4-hydroxy-3,5-dimethoxyphenyl)sulfanyl-2,6-dimethoxyphenol
CID 14993625
2-tert-butyl-6-methoxybenzene-1,4-diol
CID 121217885
2-tert-butyl-6-methoxy-4-(2,2,2-trifluoroethyl)phenol
CID 132552220
2,6-ditert-butyl-4-methoxyphenol
CID 10269
(2R,3R)-2,3-bis[(3-tert-butyl-4-hydroxy-5-methoxyphenyl)methyl]butanedioic acid
CID 11851419
2-tert-butyl-6-(4-hydroxy-3,5-dimethoxyphenyl)-4-methylphenol
CID 132548292
4-bis[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl]phosphanylsulfanyl-2,6-ditert-butylphenol
CID 88686574
2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)hexasulfanyl]phenol
CID 15852116
2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)pentasulfanyl]phenol
CID 11114490
diethyl (2R,3R)-2,3-bis[(3-tert-butyl-4-hydroxy-5-methoxyphenyl)methyl]butanedioate
CID 11584884
2,4-ditert-butyl-6-[(2-methylpropan-2-yl)oxy]phenol
CID 102348051

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(3-tert-butyl-4-hydroxy-5-methoxyphenyl)sulfanyl-6-methoxyphenol?
The IUPAC name of 2-tert-butyl-4-(3-tert-butyl-4-hydroxy-5-methoxyphenyl)sulfanyl-6-methoxyphenol (CID 19389438) is 2-tert-butyl-4-(3-tert-butyl-4-hydroxy-5-methoxyphenyl)sulfanyl-6-methoxyphenol.
What is the SMILES notation for 2-tert-butyl-4-(3-tert-butyl-4-hydroxy-5-methoxyphenyl)sulfanyl-6-methoxyphenol?
The canonical SMILES for 2-tert-butyl-4-(3-tert-butyl-4-hydroxy-5-methoxyphenyl)sulfanyl-6-methoxyphenol is COc1cc(Sc2cc(OC)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-tert-butyl-4-(3-tert-butyl-4-hydroxy-5-methoxyphenyl)sulfanyl-6-methoxyphenol?
The InChIKey is XDNKCEPBXAAARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O4S/c1-21(2,3)15-9-13(11-17(25-7)19(15)23)27-14-10-16(22(4,5)6)20(24)18(12-14)26-8/h9-12,23-24H,1-8H3.
What are the key properties of 2-tert-butyl-4-(3-tert-butyl-4-hydroxy-5-methoxyphenyl)sulfanyl-6-methoxyphenol?
2-tert-butyl-4-(3-tert-butyl-4-hydroxy-5-methoxyphenyl)sulfanyl-6-methoxyphenol has a molecular weight of 390.55 g/mol, XLogP of 5.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(3-tert-butyl-4-hydroxy-5-methoxyphenyl)sulfanyl-6-methoxyphenol is sourced from PubChem (CID 19389438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).