2,4-ditert-butyl-6-(cyclohexylsulfanylmethyl)phenol

C21H34OS — CID 102028542

IUPAC2,4-ditert-butyl-6-(cyclohexylsulfanylmethyl)phenol
SMILESCC(C)(C)c1cc(CSC2CCCCC2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H34OS/c1-20(2,3)16-12-15(14-23-17-10-8-7-9-11-17)19(22)18(13-16)21(4,5)6/h12-13,17,22H,7-11,14H2,1-6H3
InChIKeyGKPHPESZHJJTMK-UHFFFAOYSA-N
MW334.57 g/mol
LogP6.55
Rot. Bonds3

About 2,4-ditert-butyl-6-(cyclohexylsulfanylmethyl)phenol

2,4-ditert-butyl-6-(cyclohexylsulfanylmethyl)phenol (PubChem CID 102028542) has the molecular formula C21H34OS and a molecular weight of 334.57 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-(cyclohexylsulfanylmethyl)phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-(cyclohexylsulfanylmethyl)phenol
PubChem CID102028542
Molecular FormulaC21H34OS
Molecular Weight334.57 g/mol
Exact Mass334.23
IUPAC Name2,4-ditert-butyl-6-(cyclohexylsulfanylmethyl)phenol
SMILESCC(C)(C)c1cc(CSC2CCCCC2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H34OS/c1-20(2,3)16-12-15(14-23-17-10-8-7-9-11-17)19(22)18(13-16)21(4,5)6/h12-13,17,22H,7-11,14H2,1-6H3
InChIKeyGKPHPESZHJJTMK-UHFFFAOYSA-N
XLogP6.55
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.57
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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-(cyclooctylsulfanylmethyl)-6-(2-methylphenyl)phenol
CID 71261043
1-tert-butyl-2-(cyclohexylsulfanylmethyl)benzene
CID 58982627
4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-2-hydroxy-3-trimethylsilylphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-trimethylsilylphenol
CID 159017112
2-(3-butan-2-yl-5-methylphenyl)-4-tert-butyl-6-(cyclooctylsulfanylmethyl)phenol
CID 144527261
2,4-ditert-butyl-6-[[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]phenol;trichlorocobalt
CID 175919926
4-tert-butyl-2-[[(2S)-2-[(5-tert-butyl-2-hydroxy-3-propan-2-yloxyphenyl)methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-propan-2-yloxyphenol
CID 71261310
cyclohexyl 3-(3,5-ditert-butyl-2-hydroxyphenyl)propanoate
CID 174669906
2-[[(3aR,7aR)-3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4,6-ditert-butylphenol
CID 130231633
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
2-(aminomethyl)-4,6-ditert-butylphenol
CID 12652148

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-(cyclohexylsulfanylmethyl)phenol?
The IUPAC name of 2,4-ditert-butyl-6-(cyclohexylsulfanylmethyl)phenol (CID 102028542) is 2,4-ditert-butyl-6-(cyclohexylsulfanylmethyl)phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-(cyclohexylsulfanylmethyl)phenol?
The canonical SMILES for 2,4-ditert-butyl-6-(cyclohexylsulfanylmethyl)phenol is CC(C)(C)c1cc(CSC2CCCCC2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-(cyclohexylsulfanylmethyl)phenol?
The InChIKey is GKPHPESZHJJTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34OS/c1-20(2,3)16-12-15(14-23-17-10-8-7-9-11-17)19(22)18(13-16)21(4,5)6/h12-13,17,22H,7-11,14H2,1-6H3.
What are the key properties of 2,4-ditert-butyl-6-(cyclohexylsulfanylmethyl)phenol?
2,4-ditert-butyl-6-(cyclohexylsulfanylmethyl)phenol has a molecular weight of 334.57 g/mol, XLogP of 6.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-(cyclohexylsulfanylmethyl)phenol is sourced from PubChem (CID 102028542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).