2-tert-butyl-4-[3-tert-butyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxy]phenyl]sulfanyl-6-[(2-methylpropan-2-yl)oxy]phenol

C28H42O4S — CID 21499282

IUPAC2-tert-butyl-4-[3-tert-butyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxy]phenyl]sulfanyl-6-[(2-methylpropan-2-yl)oxy]phenol
SMILESCC(C)(C)Oc1cc(Sc2cc(OC(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C28H42O4S/c1-25(2,3)19-13-17(15-21(23(19)29)31-27(7,8)9)33-18-14-20(26(4,5)6)24(30)22(16-18)32-28(10,11)12/h13-16,29-30H,1-12H3
InChIKeyMHKSKDLUXSKCRG-UHFFFAOYSA-N
MW474.71 g/mol
LogP8.20
Rot. Bonds4

About 2-tert-butyl-4-[3-tert-butyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxy]phenyl]sulfanyl-6-[(2-methylpropan-2-yl)oxy]phenol

2-tert-butyl-4-[3-tert-butyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxy]phenyl]sulfanyl-6-[(2-methylpropan-2-yl)oxy]phenol (PubChem CID 21499282) has the molecular formula C28H42O4S and a molecular weight of 474.71 g/mol. Its IUPAC name is 2-tert-butyl-4-[3-tert-butyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxy]phenyl]sulfanyl-6-[(2-methylpropan-2-yl)oxy]phenol.

Molecular Properties

Compound Name2-tert-butyl-4-[3-tert-butyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxy]phenyl]sulfanyl-6-[(2-methylpropan-2-yl)oxy]phenol
PubChem CID21499282
Molecular FormulaC28H42O4S
Molecular Weight474.71 g/mol
Exact Mass474.28
IUPAC Name2-tert-butyl-4-[3-tert-butyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxy]phenyl]sulfanyl-6-[(2-methylpropan-2-yl)oxy]phenol
SMILESCC(C)(C)Oc1cc(Sc2cc(OC(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C28H42O4S/c1-25(2,3)19-13-17(15-21(23(19)29)31-27(7,8)9)33-18-14-20(26(4,5)6)24(30)22(16-18)32-28(10,11)12/h13-16,29-30H,1-12H3
InChIKeyMHKSKDLUXSKCRG-UHFFFAOYSA-N
XLogP8.20
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.71
LogP ≤ 58.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-tert-butyl-4-[3-tert-butyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxy]phenyl]sulfanyl-6-[(2-methylpropan-2-yl)oxy]phenol with MolForge

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

Launch Full Analysis

Related Compounds

2-tert-butyl-4-(3-tert-butyl-4-hydroxy-5-methoxyphenyl)sulfanyl-6-methoxyphenol
CID 19389438
2,4-ditert-butyl-6-[(2-methylpropan-2-yl)oxy]phenol
CID 102348051
4-bis[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl]phosphanylsulfanyl-2,6-ditert-butylphenol
CID 88686574
4-(4-hydroxy-3,5-dimethoxyphenyl)sulfanyl-2,6-dimethoxyphenol
CID 14993625
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
2-tert-butyl-6-methoxybenzene-1,4-diol
CID 121217885
CID 101108698
CID 101108698
2,6-ditert-butyl-4-[(2R)-1-chloropropan-2-yl]sulfanylphenol
CID 54059051
2-(bromomethyl)-4-tert-butyl-6-[(2-methylpropan-2-yl)oxy]phenol
CID 89409425
2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-methylpropanoic acid
CID 21449471
S-(3,5-ditert-butyl-4-hydroxyphenyl) 3,5-ditert-butyl-4-hydroxybenzenecarbothioate
CID 57066094

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[3-tert-butyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxy]phenyl]sulfanyl-6-[(2-methylpropan-2-yl)oxy]phenol?
The IUPAC name of 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) is 2-tert-butyl-4-[3-tert-butyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxy]phenyl]sulfanyl-6-[(2-methylpropan-2-yl)oxy]phenol.
What is the SMILES notation for 2-tert-butyl-4-[3-tert-butyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxy]phenyl]sulfanyl-6-[(2-methylpropan-2-yl)oxy]phenol?
The canonical SMILES for 2-tert-butyl-4-[3-tert-butyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxy]phenyl]sulfanyl-6-[(2-methylpropan-2-yl)oxy]phenol is CC(C)(C)Oc1cc(Sc2cc(OC(C)(C)C)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-[(2-methylpropan-2-yl)oxy]phenyl]sulfanyl-6-[(2-methylpropan-2-yl)oxy]phenol?
The InChIKey is MHKSKDLUXSKCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O4S/c1-25(2,3)19-13-17(15-21(23(19)29)31-27(7,8)9)33-18-14-20(26(4,5)6)24(30)22(16-18)32-28(10,11)12/h13-16,29-30H,1-12H3.
What are the key properties of 2-tert-butyl-4-[3-tert-butyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxy]phenyl]sulfanyl-6-[(2-methylpropan-2-yl)oxy]phenol?
2-tert-butyl-4-[3-tert-butyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxy]phenyl]sulfanyl-6-[(2-methylpropan-2-yl)oxy]phenol has a molecular weight of 474.71 g/mol, XLogP of 8.20, 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-[(2-methylpropan-2-yl)oxy]phenyl]sulfanyl-6-[(2-methylpropan-2-yl)oxy]phenol is sourced from PubChem (CID 21499282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).