4-tert-butyl-2-(cyclooctylsulfanylmethyl)-6-(2-methylphenyl)phenol

C26H36OS — CID 71261043

IUPAC4-tert-butyl-2-(cyclooctylsulfanylmethyl)-6-(2-methylphenyl)phenol
SMILESCc1ccccc1-c1cc(C(C)(C)C)cc(CSC2CCCCCCC2)c1O
InChIInChI=1S/C26H36OS/c1-19-12-10-11-15-23(19)24-17-21(26(2,3)4)16-20(25(24)27)18-28-22-13-8-6-5-7-9-14-22/h10-12,15-17,22,27H,5-9,13-14,18H2,1-4H3
InChIKeyDDUKMEOEYQVWIE-UHFFFAOYSA-N
MW396.64 g/mol
LogP8.01
Rot. Bonds4

About 4-tert-butyl-2-(cyclooctylsulfanylmethyl)-6-(2-methylphenyl)phenol

4-tert-butyl-2-(cyclooctylsulfanylmethyl)-6-(2-methylphenyl)phenol (PubChem CID 71261043) has the molecular formula C26H36OS and a molecular weight of 396.64 g/mol. Its IUPAC name is 4-tert-butyl-2-(cyclooctylsulfanylmethyl)-6-(2-methylphenyl)phenol.

Molecular Properties

Compound Name4-tert-butyl-2-(cyclooctylsulfanylmethyl)-6-(2-methylphenyl)phenol
PubChem CID71261043
Molecular FormulaC26H36OS
Molecular Weight396.64 g/mol
Exact Mass396.25
IUPAC Name4-tert-butyl-2-(cyclooctylsulfanylmethyl)-6-(2-methylphenyl)phenol
SMILESCc1ccccc1-c1cc(C(C)(C)C)cc(CSC2CCCCCCC2)c1O
InChIInChI=1S/C26H36OS/c1-19-12-10-11-15-23(19)24-17-21(26(2,3)4)16-20(25(24)27)18-28-22-13-8-6-5-7-9-14-22/h10-12,15-17,22,27H,5-9,13-14,18H2,1-4H3
InChIKeyDDUKMEOEYQVWIE-UHFFFAOYSA-N
XLogP8.01
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.64
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(cyclooctylsulfanylmethyl)-6-(2-methylphenyl)phenol?
The IUPAC name of 4-tert-butyl-2-(cyclooctylsulfanylmethyl)-6-(2-methylphenyl)phenol (CID 71261043) is 4-tert-butyl-2-(cyclooctylsulfanylmethyl)-6-(2-methylphenyl)phenol.
What is the SMILES notation for 4-tert-butyl-2-(cyclooctylsulfanylmethyl)-6-(2-methylphenyl)phenol?
The canonical SMILES for 4-tert-butyl-2-(cyclooctylsulfanylmethyl)-6-(2-methylphenyl)phenol is Cc1ccccc1-c1cc(C(C)(C)C)cc(CSC2CCCCCCC2)c1O.
What is the InChIKey of 4-tert-butyl-2-(cyclooctylsulfanylmethyl)-6-(2-methylphenyl)phenol?
The InChIKey is DDUKMEOEYQVWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36OS/c1-19-12-10-11-15-23(19)24-17-21(26(2,3)4)16-20(25(24)27)18-28-22-13-8-6-5-7-9-14-22/h10-12,15-17,22,27H,5-9,13-14,18H2,1-4H3.
What are the key properties of 4-tert-butyl-2-(cyclooctylsulfanylmethyl)-6-(2-methylphenyl)phenol?
4-tert-butyl-2-(cyclooctylsulfanylmethyl)-6-(2-methylphenyl)phenol has a molecular weight of 396.64 g/mol, XLogP of 8.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(cyclooctylsulfanylmethyl)-6-(2-methylphenyl)phenol is sourced from PubChem (CID 71261043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).