alpha,alpha'-Thiobis(2,6-di-tert-butyl-p-cresol)
PubChem CID
74184
Structure
Molecular Formula
Synonyms
- 1620-93-5
- alpha,alpha'-Thiobis(2,6-di-tert-butyl-p-cresol)
- Phenol, 4,4'-[thiobis(methylene)]bis[2,6-bis(1,1-dimethylethyl)-
- 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanylmethyl]phenol
- 2,6-di-tert-butyl-4-({[(3,5-di-tert-butyl-4-hydroxyphenyl)methyl]sulfanyl}methyl)phenol
Molecular Weight
470.8 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-27
- Modify:2024-12-28
Chemical Structure Depiction
2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanylmethyl]phenol
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C30H46O2S/c1-27(2,3)21-13-19(14-22(25(21)31)28(4,5)6)17-33-18-20-15-23(29(7,8)9)26(32)24(16-20)30(10,11)12/h13-16,31-32H,17-18H2,1-12H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
UDFARPRXWMDFQU-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CSCC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)
C30H46O2S
Computed by PubChem 2.2 (PubChem release 2021.10.14)
- 1620-93-5
- alpha,alpha'-Thiobis(2,6-di-tert-butyl-p-cresol)
- Phenol, 4,4'-[thiobis(methylene)]bis[2,6-bis(1,1-dimethylethyl)-
- 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanylmethyl]phenol
- 2,6-di-tert-butyl-4-({[(3,5-di-tert-butyl-4-hydroxyphenyl)methyl]sulfanyl}methyl)phenol
- 4,4'-(Thiobis(methylene))bis(2,6-di-tert-butylphenol)
- 2,6-Ditert-butyl-4-([(3,5-ditert-butyl-4-hydroxybenzyl)sulfanyl]methyl)phenol
- EINECS 216-591-5
- 2,6-ditert-butyl-4-{[(3,5-ditert-butyl-4-hydroxybenzyl)sulfanyl]methyl}phenol
- bis(3,5-di-t-butyl-4-hydroxybenzyl)sulfide
- bis(3,5-di-t-butyl-4-hydroxybenzyl) sulfide
- bis(3,5-di-tert-butyl-4-hydroxybenzyl)sulfide
- bis-(3,5-di-tert-butyl-4-hydroxybenzyl)sulfide
- SCHEMBL38964
- DTXSID80167286
- AKOS022181593
- NS00025295
- di(3,5-di(t-butyl)-4-hydroxybenzyl) sulphide
- di(3,5-di-tert-butyl-4-hydroxybenzyl) sulfide
- W-107968
- 4,4'-thiobis(methylene)bis(2,6-di-tert-butylphenol)
- Q65653331
- 2,6-Ditert-butyl-4-([(3,5-ditert-butyl-4-hydroxybenzyl)sulfanyl]methyl)phenol #
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
470.8 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
9.8
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
470.32185188 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
470.32185188 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
65.8Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
33
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
513
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Potential endocrine disrupting compound
S109 | PARCEDC | List of 7074 potential endocrine disrupting compounds (EDCs) by PARC T4.2 | DOI:10.5281/zenodo.10944198
NIST Number
234651
Library
Main library
Total Peaks
173
m/z Top Peak
219
m/z 2nd Highest
220
m/z 3rd Highest
252
Thumbnail
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Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=UDFARPRXWMDFQU-UHFFFAOYSA-N
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/4,4′-[Thiobis(methylene)]bis[2,6-bis(1,1-dimethylethyl)phenolhttps://commonchemistry.cas.org/detail?cas_rn=1620-93-5
- ChemIDplusalpha,alpha'-Thiobis(2,6-di-tert-butyl-p-cresol)https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0001620935ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSToxalpha,alpha'-Thiobis(2,6-di-tert-butyl-p-cresol)https://comptox.epa.gov/dashboard/DTXSID80167286CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- European Chemicals Agency (ECHA)LICENSEUse of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.https://echa.europa.eu/web/guest/legal-noticeα,α'-thiobis(2,6-di-tert-butyl-p-cresol)https://echa.europa.eu/substance-information/-/substanceinfo/100.015.083
- Japan Chemical Substance Dictionary (Nikkaji)
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-lawPhenol, 4,4'-[thiobis(methylene)]bis[2,6-bis(1,1-dimethylethyl)-http://www.nist.gov/srd/nist1a.cfm
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/NORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- Springer Nature
- Wikidataalpha,alpha'-Thiobis(2,6-di-tert-butyl-p-cresol)https://www.wikidata.org/wiki/Q65653331
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 403411406https://pubchem.ncbi.nlm.nih.gov/substance/403411406
CONTENTS