4-(3-dodecylsulfanylpropyl)-2,6-dimethylphenol

C23H40OS — CID 91051445

IUPAC4-(3-dodecylsulfanylpropyl)-2,6-dimethylphenol
SMILESCCCCCCCCCCCCSCCCc1cc(C)c(O)c(C)c1
InChIInChI=1S/C23H40OS/c1-4-5-6-7-8-9-10-11-12-13-16-25-17-14-15-22-18-20(2)23(24)21(3)19-22/h18-19,24H,4-17H2,1-3H3
InChIKeyGUWVSVZNXQMWDH-UHFFFAOYSA-N
MW364.64 g/mol
LogP7.60
Rot. Bonds15

About 4-(3-dodecylsulfanylpropyl)-2,6-dimethylphenol

4-(3-dodecylsulfanylpropyl)-2,6-dimethylphenol (PubChem CID 91051445) has the molecular formula C23H40OS and a molecular weight of 364.64 g/mol. Its IUPAC name is 4-(3-dodecylsulfanylpropyl)-2,6-dimethylphenol.

Molecular Properties

Compound Name4-(3-dodecylsulfanylpropyl)-2,6-dimethylphenol
PubChem CID91051445
Molecular FormulaC23H40OS
Molecular Weight364.64 g/mol
Exact Mass364.28
IUPAC Name4-(3-dodecylsulfanylpropyl)-2,6-dimethylphenol
SMILESCCCCCCCCCCCCSCCCc1cc(C)c(O)c(C)c1
InChIInChI=1S/C23H40OS/c1-4-5-6-7-8-9-10-11-12-13-16-25-17-14-15-22-18-20(2)23(24)21(3)19-22/h18-19,24H,4-17H2,1-3H3
InChIKeyGUWVSVZNXQMWDH-UHFFFAOYSA-N
XLogP7.60
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.64
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-dodecylsulfanylpropyl)-2,6-dimethylphenol?
The IUPAC name of 4-(3-dodecylsulfanylpropyl)-2,6-dimethylphenol (CID 91051445) is 4-(3-dodecylsulfanylpropyl)-2,6-dimethylphenol.
What is the SMILES notation for 4-(3-dodecylsulfanylpropyl)-2,6-dimethylphenol?
The canonical SMILES for 4-(3-dodecylsulfanylpropyl)-2,6-dimethylphenol is CCCCCCCCCCCCSCCCc1cc(C)c(O)c(C)c1.
What is the InChIKey of 4-(3-dodecylsulfanylpropyl)-2,6-dimethylphenol?
The InChIKey is GUWVSVZNXQMWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40OS/c1-4-5-6-7-8-9-10-11-12-13-16-25-17-14-15-22-18-20(2)23(24)21(3)19-22/h18-19,24H,4-17H2,1-3H3.
What are the key properties of 4-(3-dodecylsulfanylpropyl)-2,6-dimethylphenol?
4-(3-dodecylsulfanylpropyl)-2,6-dimethylphenol has a molecular weight of 364.64 g/mol, XLogP of 7.60, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-dodecylsulfanylpropyl)-2,6-dimethylphenol is sourced from PubChem (CID 91051445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).