3-(octadecylamino)-4-phenylsulfanylphenol

C30H47NOS — CID 54544293

IUPAC3-(octadecylamino)-4-phenylsulfanylphenol
SMILESCCCCCCCCCCCCCCCCCCNc1cc(O)ccc1Sc1ccccc1
InChIInChI=1S/C30H47NOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-31-29-26-27(32)23-24-30(29)33-28-21-18-17-19-22-28/h17-19,21-24,26,31-32H,2-16,20,25H2,1H3
InChIKeyZFLVVGZEPGEPRC-UHFFFAOYSA-N
MW469.78 g/mol
LogP10.22
Rot. Bonds20

About 3-(octadecylamino)-4-phenylsulfanylphenol

3-(octadecylamino)-4-phenylsulfanylphenol (PubChem CID 54544293) has the molecular formula C30H47NOS and a molecular weight of 469.78 g/mol. Its IUPAC name is 3-(octadecylamino)-4-phenylsulfanylphenol.

Molecular Properties

Compound Name3-(octadecylamino)-4-phenylsulfanylphenol
PubChem CID54544293
Molecular FormulaC30H47NOS
Molecular Weight469.78 g/mol
Exact Mass469.34
IUPAC Name3-(octadecylamino)-4-phenylsulfanylphenol
SMILESCCCCCCCCCCCCCCCCCCNc1cc(O)ccc1Sc1ccccc1
InChIInChI=1S/C30H47NOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-31-29-26-27(32)23-24-30(29)33-28-21-18-17-19-22-28/h17-19,21-24,26,31-32H,2-16,20,25H2,1H3
InChIKeyZFLVVGZEPGEPRC-UHFFFAOYSA-N
XLogP10.22
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.78
LogP ≤ 510.22
H-Bond Donors ≤ 52
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 3-(octadecylamino)-4-phenylsulfanylphenol?
The IUPAC name of 3-(octadecylamino)-4-phenylsulfanylphenol (CID 54544293) is 3-(octadecylamino)-4-phenylsulfanylphenol.
What is the SMILES notation for 3-(octadecylamino)-4-phenylsulfanylphenol?
The canonical SMILES for 3-(octadecylamino)-4-phenylsulfanylphenol is CCCCCCCCCCCCCCCCCCNc1cc(O)ccc1Sc1ccccc1.
What is the InChIKey of 3-(octadecylamino)-4-phenylsulfanylphenol?
The InChIKey is ZFLVVGZEPGEPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47NOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-31-29-26-27(32)23-24-30(29)33-28-21-18-17-19-22-28/h17-19,21-24,26,31-32H,2-16,20,25H2,1H3.
What are the key properties of 3-(octadecylamino)-4-phenylsulfanylphenol?
3-(octadecylamino)-4-phenylsulfanylphenol has a molecular weight of 469.78 g/mol, XLogP of 10.22, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(octadecylamino)-4-phenylsulfanylphenol is sourced from PubChem (CID 54544293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).