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

C30H54OS2 — CID 155191739

IUPAC2-tert-butyl-4,6-bis(2-octylsulfanylethyl)phenol
SMILESCCCCCCCCSCCc1cc(CCSCCCCCCCC)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C30H54OS2/c1-6-8-10-12-14-16-20-32-22-18-26-24-27(29(31)28(25-26)30(3,4)5)19-23-33-21-17-15-13-11-9-7-2/h24-25,31H,6-23H2,1-5H3
InChIKeyQMUIPUFSYXMRTK-UHFFFAOYSA-N
MW494.90 g/mol
LogP9.96
Rot. Bonds20

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

2-tert-butyl-4,6-bis(2-octylsulfanylethyl)phenol (PubChem CID 155191739) has the molecular formula C30H54OS2 and a molecular weight of 494.90 g/mol. Its IUPAC name is 2-tert-butyl-4,6-bis(2-octylsulfanylethyl)phenol.

Molecular Properties

Compound Name2-tert-butyl-4,6-bis(2-octylsulfanylethyl)phenol
PubChem CID155191739
Molecular FormulaC30H54OS2
Molecular Weight494.90 g/mol
Exact Mass494.36
IUPAC Name2-tert-butyl-4,6-bis(2-octylsulfanylethyl)phenol
SMILESCCCCCCCCSCCc1cc(CCSCCCCCCCC)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C30H54OS2/c1-6-8-10-12-14-16-20-32-22-18-26-24-27(29(31)28(25-26)30(3,4)5)19-23-33-21-17-15-13-11-9-7-2/h24-25,31H,6-23H2,1-5H3
InChIKeyQMUIPUFSYXMRTK-UHFFFAOYSA-N
XLogP9.96
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.90
LogP ≤ 59.96
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(2-octylsulfanylethyl)phenol with MolForge

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

Launch Full Analysis

Related Compounds

2-tert-butyl-4,6-bis(octadecylsulfanylmethyl)phenol
CID 22065486
2-tert-butyl-6-methyl-4-(3-octadecylsulfanylpropyl)phenol
CID 21437807
4-butyl-2,6-ditert-butylphenol
CID 158079570
2,6-ditert-butyl-4-(3-ethylsulfanylpropyl)phenol
CID 12006674
2-butyl-4-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylsulfanylmethyl]-6-methylphenol
CID 87160979
2-tert-butyl-6-[(3,5-didodecyl-2-hydroxyphenyl)methyl]-4-methylphenol
CID 139625942
4-(3-dodecylsulfanylpropyl)-2,6-dimethylphenol
CID 91051445
2-butyl-4-hexyl-6-(2-methylpentan-2-yl)phenol
CID 154329920
4-[3-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(dodecylsulfanylmethyl)-4-hydroxyphenyl]propanoyloxy]butyl 3-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-(dodecylsulfanylmethyl)-4-hydroxyphenyl]propanoate
CID 169276219
2-tert-butyl-4-methyl-6-pentylphenol
CID 58210348
pentadecyl 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)propanoate
CID 118862212
4-tert-butyl-2,6-bis(dodecylsulfanylmethyl)phenol
CID 22065460

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4,6-bis(2-octylsulfanylethyl)phenol?
The IUPAC name of 2-tert-butyl-4,6-bis(2-octylsulfanylethyl)phenol (CID 155191739) is 2-tert-butyl-4,6-bis(2-octylsulfanylethyl)phenol.
What is the SMILES notation for 2-tert-butyl-4,6-bis(2-octylsulfanylethyl)phenol?
The canonical SMILES for 2-tert-butyl-4,6-bis(2-octylsulfanylethyl)phenol is CCCCCCCCSCCc1cc(CCSCCCCCCCC)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-4,6-bis(2-octylsulfanylethyl)phenol?
The InChIKey is QMUIPUFSYXMRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54OS2/c1-6-8-10-12-14-16-20-32-22-18-26-24-27(29(31)28(25-26)30(3,4)5)19-23-33-21-17-15-13-11-9-7-2/h24-25,31H,6-23H2,1-5H3.
What are the key properties of 2-tert-butyl-4,6-bis(2-octylsulfanylethyl)phenol?
2-tert-butyl-4,6-bis(2-octylsulfanylethyl)phenol has a molecular weight of 494.90 g/mol, XLogP of 9.96, 20 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(2-octylsulfanylethyl)phenol is sourced from PubChem (CID 155191739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).