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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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).