2-(3-butan-2-yl-5-methylphenyl)-4-tert-butyl-6-(cyclooctylsulfanylmethyl)phenol

C30H44OS — CID 144527261

IUPAC2-(3-butan-2-yl-5-methylphenyl)-4-tert-butyl-6-(cyclooctylsulfanylmethyl)phenol
SMILESCCC(C)c1cc(C)cc(-c2cc(C(C)(C)C)cc(CSC3CCCCCCC3)c2O)c1
InChIInChI=1S/C30H44OS/c1-7-22(3)23-15-21(2)16-24(17-23)28-19-26(30(4,5)6)18-25(29(28)31)20-32-27-13-11-9-8-10-12-14-27/h15-19,22,27,31H,7-14,20H2,1-6H3
InChIKeyHQUXUHFNPABDNR-UHFFFAOYSA-N
MW452.75 g/mol
LogP9.52
Rot. Bonds6

About 2-(3-butan-2-yl-5-methylphenyl)-4-tert-butyl-6-(cyclooctylsulfanylmethyl)phenol

2-(3-butan-2-yl-5-methylphenyl)-4-tert-butyl-6-(cyclooctylsulfanylmethyl)phenol (PubChem CID 144527261) has the molecular formula C30H44OS and a molecular weight of 452.75 g/mol. Its IUPAC name is 2-(3-butan-2-yl-5-methylphenyl)-4-tert-butyl-6-(cyclooctylsulfanylmethyl)phenol.

Molecular Properties

Compound Name2-(3-butan-2-yl-5-methylphenyl)-4-tert-butyl-6-(cyclooctylsulfanylmethyl)phenol
PubChem CID144527261
Molecular FormulaC30H44OS
Molecular Weight452.75 g/mol
Exact Mass452.31
IUPAC Name2-(3-butan-2-yl-5-methylphenyl)-4-tert-butyl-6-(cyclooctylsulfanylmethyl)phenol
SMILESCCC(C)c1cc(C)cc(-c2cc(C(C)(C)C)cc(CSC3CCCCCCC3)c2O)c1
InChIInChI=1S/C30H44OS/c1-7-22(3)23-15-21(2)16-24(17-23)28-19-26(30(4,5)6)18-25(29(28)31)20-32-27-13-11-9-8-10-12-14-27/h15-19,22,27,31H,7-14,20H2,1-6H3
InChIKeyHQUXUHFNPABDNR-UHFFFAOYSA-N
XLogP9.52
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.75
LogP ≤ 59.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-tert-butyl-2-(cyclooctylsulfanylmethyl)-6-(2-methylphenyl)phenol
CID 71261043
2,4-ditert-butyl-6-(cyclohexylsulfanylmethyl)phenol
CID 102028542
4-tert-butyl-2-(cyclooctylsulfanylmethyl)-6-(2,3-dimethylbutan-2-yl)phenol
CID 89409725
4-tert-butyl-2-(cyclooctylsulfanylmethyl)-6-sulfanylphenol
CID 144527159
4-tert-butyl-2-[[(2S)-2-[[5-tert-butyl-2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,4,6-trimethylphenyl)phenol
CID 71261334
4-tert-butyl-2-[[(2S)-2-[[5-tert-butyl-3-(2,6-dimethylphenyl)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,6-dimethylphenyl)phenol
CID 71261328
4-tert-butyl-2-[[(1S,2S)-2-[[5-tert-butyl-3-[2,6-di(propan-2-yl)phenyl]-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-[2,6-di(propan-2-yl)phenyl]phenol
CID 130177312
4-tert-butyl-2-[[(2S)-2-[(5-tert-butyl-2-hydroxy-3-propan-2-yloxyphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-propan-2-yloxyphenol
CID 71261310
4-tert-butyl-2-[[2-[[5-tert-butyl-2-hydroxy-3-(2,4,6-trimethylphenoxy)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,4,6-trimethylphenoxy)phenol
CID 78056285
4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-2-hydroxy-3-trimethylsilylphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-trimethylsilylphenol
CID 159017112
1-[(2R)-butan-2-yl]-3,5-dimethylbenzene
CID 145157940
4-tert-butyl-2-[[2-[[5-tert-butyl-3-(2,6-dimethylphenoxy)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,6-dimethylphenoxy)phenol
CID 90442375

Frequently Asked Questions

What is the IUPAC name of 2-(3-butan-2-yl-5-methylphenyl)-4-tert-butyl-6-(cyclooctylsulfanylmethyl)phenol?
The IUPAC name of 2-(3-butan-2-yl-5-methylphenyl)-4-tert-butyl-6-(cyclooctylsulfanylmethyl)phenol (CID 144527261) is 2-(3-butan-2-yl-5-methylphenyl)-4-tert-butyl-6-(cyclooctylsulfanylmethyl)phenol.
What is the SMILES notation for 2-(3-butan-2-yl-5-methylphenyl)-4-tert-butyl-6-(cyclooctylsulfanylmethyl)phenol?
The canonical SMILES for 2-(3-butan-2-yl-5-methylphenyl)-4-tert-butyl-6-(cyclooctylsulfanylmethyl)phenol is CCC(C)c1cc(C)cc(-c2cc(C(C)(C)C)cc(CSC3CCCCCCC3)c2O)c1.
What is the InChIKey of 2-(3-butan-2-yl-5-methylphenyl)-4-tert-butyl-6-(cyclooctylsulfanylmethyl)phenol?
The InChIKey is HQUXUHFNPABDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44OS/c1-7-22(3)23-15-21(2)16-24(17-23)28-19-26(30(4,5)6)18-25(29(28)31)20-32-27-13-11-9-8-10-12-14-27/h15-19,22,27,31H,7-14,20H2,1-6H3.
What are the key properties of 2-(3-butan-2-yl-5-methylphenyl)-4-tert-butyl-6-(cyclooctylsulfanylmethyl)phenol?
2-(3-butan-2-yl-5-methylphenyl)-4-tert-butyl-6-(cyclooctylsulfanylmethyl)phenol has a molecular weight of 452.75 g/mol, XLogP of 9.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butan-2-yl-5-methylphenyl)-4-tert-butyl-6-(cyclooctylsulfanylmethyl)phenol is sourced from PubChem (CID 144527261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).