2,6-ditert-butyl-4-[(4-methylphenyl)sulfanylmethyl]phenol

C22H30OS — CID 164682070

IUPAC2,6-ditert-butyl-4-[(4-methylphenyl)sulfanylmethyl]phenol
SMILESCc1ccc(SCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1
InChIInChI=1S/C22H30OS/c1-15-8-10-17(11-9-15)24-14-16-12-18(21(2,3)4)20(23)19(13-16)22(5,6)7/h8-13,23H,14H2,1-7H3
InChIKeyIRVDWVZFHNZGQS-UHFFFAOYSA-N
MW342.55 g/mol
LogP6.59
Rot. Bonds3

About 2,6-ditert-butyl-4-[(4-methylphenyl)sulfanylmethyl]phenol

2,6-ditert-butyl-4-[(4-methylphenyl)sulfanylmethyl]phenol (PubChem CID 164682070) has the molecular formula C22H30OS and a molecular weight of 342.55 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(4-methylphenyl)sulfanylmethyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(4-methylphenyl)sulfanylmethyl]phenol
PubChem CID164682070
Molecular FormulaC22H30OS
Molecular Weight342.55 g/mol
Exact Mass342.20
IUPAC Name2,6-ditert-butyl-4-[(4-methylphenyl)sulfanylmethyl]phenol
SMILESCc1ccc(SCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1
InChIInChI=1S/C22H30OS/c1-15-8-10-17(11-9-15)24-14-16-12-18(21(2,3)4)20(23)19(13-16)22(5,6)7/h8-13,23H,14H2,1-7H3
InChIKeyIRVDWVZFHNZGQS-UHFFFAOYSA-N
XLogP6.59
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.55
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Probucol
CID 4912
4,4'-Thiobis(2-tert-butyl-6-methylphenol)
CID 7306
2-Methyl-4,6-bis[(octylthio)methyl]phenol
CID 113646
2,6-DI-Tert-butyl-P-phenylphenol
CID 17578
2,4-Bis[(dodecylthio)methyl]-6-methylphenol
CID 6850816
2,2'-Thiobis(4-methyl-6-tert-butylphenol)
CID 66661
2,2'-Thiobis(4-(1,1,3,3-tetramethylbutyl)phenol)
CID 76798
Phenol, 2,4-bis(1,1-dimethylethyl)-6-(phenylmethyl)-
CID 18678
4-[5-(3-Hydroxyphenyl)-3-thienyl]-2-methylphenol
CID 25192621
4-(4-Hydroxy-3-isopropylphenylthio)-2-isopropylphenol
CID 448797
Di(2-hydroxy-5-tert-butylphenyl) sulfide
CID 220303
Phenol, 2,6-bis(1,1-dimethylethyl)-4-(phenylmethyl)-
CID 4651990

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(4-methylphenyl)sulfanylmethyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[(4-methylphenyl)sulfanylmethyl]phenol (CID 164682070) is 2,6-ditert-butyl-4-[(4-methylphenyl)sulfanylmethyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[(4-methylphenyl)sulfanylmethyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[(4-methylphenyl)sulfanylmethyl]phenol is Cc1ccc(SCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1.
What is the InChIKey of 2,6-ditert-butyl-4-[(4-methylphenyl)sulfanylmethyl]phenol?
The InChIKey is IRVDWVZFHNZGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30OS/c1-15-8-10-17(11-9-15)24-14-16-12-18(21(2,3)4)20(23)19(13-16)22(5,6)7/h8-13,23H,14H2,1-7H3.
What are the key properties of 2,6-ditert-butyl-4-[(4-methylphenyl)sulfanylmethyl]phenol?
2,6-ditert-butyl-4-[(4-methylphenyl)sulfanylmethyl]phenol has a molecular weight of 342.55 g/mol, XLogP of 6.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(4-methylphenyl)sulfanylmethyl]phenol is sourced from PubChem (CID 164682070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).