2,6-dimethyl-3,5-bis(methylsulfanyl)-4-octadecylphenol

C28H50OS2 — CID 23311676

IUPAC2,6-dimethyl-3,5-bis(methylsulfanyl)-4-octadecylphenol
SMILESCCCCCCCCCCCCCCCCCCc1c(SC)c(C)c(O)c(C)c1SC
InChIInChI=1S/C28H50OS2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-27(30-4)23(2)26(29)24(3)28(25)31-5/h29H,6-22H2,1-5H3
InChIKeySVOYZQHJHULVMK-UHFFFAOYSA-N
MW466.84 g/mol
LogP10.26
Rot. Bonds19

About 2,6-dimethyl-3,5-bis(methylsulfanyl)-4-octadecylphenol

2,6-dimethyl-3,5-bis(methylsulfanyl)-4-octadecylphenol (PubChem CID 23311676) has the molecular formula C28H50OS2 and a molecular weight of 466.84 g/mol. Its IUPAC name is 2,6-dimethyl-3,5-bis(methylsulfanyl)-4-octadecylphenol.

Molecular Properties

Compound Name2,6-dimethyl-3,5-bis(methylsulfanyl)-4-octadecylphenol
PubChem CID23311676
Molecular FormulaC28H50OS2
Molecular Weight466.84 g/mol
Exact Mass466.33
IUPAC Name2,6-dimethyl-3,5-bis(methylsulfanyl)-4-octadecylphenol
SMILESCCCCCCCCCCCCCCCCCCc1c(SC)c(C)c(O)c(C)c1SC
InChIInChI=1S/C28H50OS2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-27(30-4)23(2)26(29)24(3)28(25)31-5/h29H,6-22H2,1-5H3
InChIKeySVOYZQHJHULVMK-UHFFFAOYSA-N
XLogP10.26
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.84
LogP ≤ 510.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2,6-dimethyl-3,5-bis(methylsulfanyl)-4-octadecylphenol?
The IUPAC name of 2,6-dimethyl-3,5-bis(methylsulfanyl)-4-octadecylphenol (CID 23311676) is 2,6-dimethyl-3,5-bis(methylsulfanyl)-4-octadecylphenol.
What is the SMILES notation for 2,6-dimethyl-3,5-bis(methylsulfanyl)-4-octadecylphenol?
The canonical SMILES for 2,6-dimethyl-3,5-bis(methylsulfanyl)-4-octadecylphenol is CCCCCCCCCCCCCCCCCCc1c(SC)c(C)c(O)c(C)c1SC.
What is the InChIKey of 2,6-dimethyl-3,5-bis(methylsulfanyl)-4-octadecylphenol?
The InChIKey is SVOYZQHJHULVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50OS2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-27(30-4)23(2)26(29)24(3)28(25)31-5/h29H,6-22H2,1-5H3.
What are the key properties of 2,6-dimethyl-3,5-bis(methylsulfanyl)-4-octadecylphenol?
2,6-dimethyl-3,5-bis(methylsulfanyl)-4-octadecylphenol has a molecular weight of 466.84 g/mol, XLogP of 10.26, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-3,5-bis(methylsulfanyl)-4-octadecylphenol is sourced from PubChem (CID 23311676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).