2-tert-butyl-4,6-bis(octylsulfanyl)phenol

C26H46OS2 — CID 123478115

IUPAC2-tert-butyl-4,6-bis(octylsulfanyl)phenol
SMILESCCCCCCCCSc1cc(SCCCCCCCC)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C26H46OS2/c1-6-8-10-12-14-16-18-28-22-20-23(26(3,4)5)25(27)24(21-22)29-19-17-15-13-11-9-7-2/h20-21,27H,6-19H2,1-5H3
InChIKeyXJWFBRYJUMCRIF-UHFFFAOYSA-N
MW438.79 g/mol
LogP9.59
Rot. Bonds16

About 2-tert-butyl-4,6-bis(octylsulfanyl)phenol

2-tert-butyl-4,6-bis(octylsulfanyl)phenol (PubChem CID 123478115) has the molecular formula C26H46OS2 and a molecular weight of 438.79 g/mol. Its IUPAC name is 2-tert-butyl-4,6-bis(octylsulfanyl)phenol.

Molecular Properties

Compound Name2-tert-butyl-4,6-bis(octylsulfanyl)phenol
PubChem CID123478115
Molecular FormulaC26H46OS2
Molecular Weight438.79 g/mol
Exact Mass438.30
IUPAC Name2-tert-butyl-4,6-bis(octylsulfanyl)phenol
SMILESCCCCCCCCSc1cc(SCCCCCCCC)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C26H46OS2/c1-6-8-10-12-14-16-18-28-22-20-23(26(3,4)5)25(27)24(21-22)29-19-17-15-13-11-9-7-2/h20-21,27H,6-19H2,1-5H3
InChIKeyXJWFBRYJUMCRIF-UHFFFAOYSA-N
XLogP9.59
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.79
LogP ≤ 59.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-tert-butyl-4,6-bis(octylsulfanyl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4,6-bis(octylsulfanyl)phenol?
The IUPAC name of 2-tert-butyl-4,6-bis(octylsulfanyl)phenol (CID 123478115) is 2-tert-butyl-4,6-bis(octylsulfanyl)phenol.
What is the SMILES notation for 2-tert-butyl-4,6-bis(octylsulfanyl)phenol?
The canonical SMILES for 2-tert-butyl-4,6-bis(octylsulfanyl)phenol is CCCCCCCCSc1cc(SCCCCCCCC)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-4,6-bis(octylsulfanyl)phenol?
The InChIKey is XJWFBRYJUMCRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46OS2/c1-6-8-10-12-14-16-18-28-22-20-23(26(3,4)5)25(27)24(21-22)29-19-17-15-13-11-9-7-2/h20-21,27H,6-19H2,1-5H3.
What are the key properties of 2-tert-butyl-4,6-bis(octylsulfanyl)phenol?
2-tert-butyl-4,6-bis(octylsulfanyl)phenol has a molecular weight of 438.79 g/mol, XLogP of 9.59, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4,6-bis(octylsulfanyl)phenol is sourced from PubChem (CID 123478115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).