2,6-ditert-butyl-4-[(R)-[(2S)-oxan-2-yl]sulfanyl-phenylmethyl]phenol

C26H36O2S — CID 155932272

IUPAC2,6-ditert-butyl-4-[(R)-[(2S)-oxan-2-yl]sulfanyl-phenylmethyl]phenol
SMILESCC(C)(C)c1cc([C@H](S[C@H]2CCCCO2)c2ccccc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C26H36O2S/c1-25(2,3)20-16-19(17-21(23(20)27)26(4,5)6)24(18-12-8-7-9-13-18)29-22-14-10-11-15-28-22/h7-9,12-13,16-17,22,24,27H,10-11,14-15H2,1-6H3/t22-,24+/m0/s1
InChIKeyZHUXPIZFWPWUKC-LADGPHEKSA-N
MW412.64 g/mol
LogP7.34
Rot. Bonds4

About 2,6-ditert-butyl-4-[(R)-[(2S)-oxan-2-yl]sulfanyl-phenylmethyl]phenol

2,6-ditert-butyl-4-[(R)-[(2S)-oxan-2-yl]sulfanyl-phenylmethyl]phenol (PubChem CID 155932272) has the molecular formula C26H36O2S and a molecular weight of 412.64 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(R)-[(2S)-oxan-2-yl]sulfanyl-phenylmethyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(R)-[(2S)-oxan-2-yl]sulfanyl-phenylmethyl]phenol
PubChem CID155932272
Molecular FormulaC26H36O2S
Molecular Weight412.64 g/mol
Exact Mass412.24
IUPAC Name2,6-ditert-butyl-4-[(R)-[(2S)-oxan-2-yl]sulfanyl-phenylmethyl]phenol
SMILESCC(C)(C)c1cc([C@H](S[C@H]2CCCCO2)c2ccccc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C26H36O2S/c1-25(2,3)20-16-19(17-21(23(20)27)26(4,5)6)24(18-12-8-7-9-13-18)29-22-14-10-11-15-28-22/h7-9,12-13,16-17,22,24,27H,10-11,14-15H2,1-6H3/t22-,24+/m0/s1
InChIKeyZHUXPIZFWPWUKC-LADGPHEKSA-N
XLogP7.34
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.64
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4,4'-Methylenebis(2,6-di-tert-butylphenol)
CID 8372
3,5-Bis(1,1-dimethylethyl)-4-hydroxybenzenepropanoic acid thiodi-2,1-ethanediyl ester
CID 64883
2-Methyl-4,6-bis[(octylthio)methyl]phenol
CID 113646
2,4-Bis[(dodecylthio)methyl]-6-methylphenol
CID 6850816
6,6'-Di-tert-butyl-4,4'-methylenedi-o-cresol
CID 66782
3,5,3',5',-Tetra-tert-butyl-4,4'-dihydroxy-1,2-diphenylethylene
CID 5819331
alpha,alpha'-Thiobis(2,6-di-tert-butyl-p-cresol)
CID 74184
Phenol, 2,2'-[oxybis(2,1-ethanediylthiomethylene)]bis[4-methyl-6-nonyl-
CID 77791
3,5-Bis((3,5-di-tert-butyl-4-hydroxy)benzyl)-2,4,6-trimethylphenol
CID 53424930
Acetic acid, 2-[[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]thio]-, 2-ethylhexyl ester
CID 93464
Propanoic acid, 3,3'-thiobis-, 1,1'-bis(2-(3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)ethyl) ester
CID 108783
3-[(E)-4-(4-hydroxyphenyl)-14-pentylsulfanyltetradec-3-en-3-yl]phenol
CID 11225434

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(R)-[(2S)-oxan-2-yl]sulfanyl-phenylmethyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[(R)-[(2S)-oxan-2-yl]sulfanyl-phenylmethyl]phenol (CID 155932272) is 2,6-ditert-butyl-4-[(R)-[(2S)-oxan-2-yl]sulfanyl-phenylmethyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[(R)-[(2S)-oxan-2-yl]sulfanyl-phenylmethyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[(R)-[(2S)-oxan-2-yl]sulfanyl-phenylmethyl]phenol is CC(C)(C)c1cc([C@H](S[C@H]2CCCCO2)c2ccccc2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[(R)-[(2S)-oxan-2-yl]sulfanyl-phenylmethyl]phenol?
The InChIKey is ZHUXPIZFWPWUKC-LADGPHEKSA-N. The full InChI is InChI=1S/C26H36O2S/c1-25(2,3)20-16-19(17-21(23(20)27)26(4,5)6)24(18-12-8-7-9-13-18)29-22-14-10-11-15-28-22/h7-9,12-13,16-17,22,24,27H,10-11,14-15H2,1-6H3/t22-,24+/m0/s1.
What are the key properties of 2,6-ditert-butyl-4-[(R)-[(2S)-oxan-2-yl]sulfanyl-phenylmethyl]phenol?
2,6-ditert-butyl-4-[(R)-[(2S)-oxan-2-yl]sulfanyl-phenylmethyl]phenol has a molecular weight of 412.64 g/mol, XLogP of 7.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(R)-[(2S)-oxan-2-yl]sulfanyl-phenylmethyl]phenol is sourced from PubChem (CID 155932272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).