methyl-octadecyl-phenacylsulfanium

C27H47OS+ — CID 19354078

IUPACmethyl-octadecyl-phenacylsulfanium
SMILESCCCCCCCCCCCCCCCCCC[S+](C)CC(=O)c1ccccc1
InChIInChI=1S/C27H47OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-29(2)25-27(28)26-22-19-18-20-23-26/h18-20,22-23H,3-17,21,24-25H2,1-2H3/q+1
InChIKeyKEPMBNBMFNHEJO-UHFFFAOYSA-N
MW419.74 g/mol
LogP8.38
Rot. Bonds20

About methyl-octadecyl-phenacylsulfanium

methyl-octadecyl-phenacylsulfanium (PubChem CID 19354078) has the molecular formula C27H47OS+ and a molecular weight of 419.74 g/mol. Its IUPAC name is methyl-octadecyl-phenacylsulfanium.

Molecular Properties

Compound Namemethyl-octadecyl-phenacylsulfanium
PubChem CID19354078
Molecular FormulaC27H47OS+
Molecular Weight419.74 g/mol
Exact Mass419.33
IUPAC Namemethyl-octadecyl-phenacylsulfanium
SMILESCCCCCCCCCCCCCCCCCC[S+](C)CC(=O)c1ccccc1
InChIInChI=1S/C27H47OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-29(2)25-27(28)26-22-19-18-20-23-26/h18-20,22-23H,3-17,21,24-25H2,1-2H3/q+1
InChIKeyKEPMBNBMFNHEJO-UHFFFAOYSA-N
XLogP8.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.74
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl-octadecyl-phenacylsulfanium?
The IUPAC name of methyl-octadecyl-phenacylsulfanium (CID 19354078) is methyl-octadecyl-phenacylsulfanium.
What is the SMILES notation for methyl-octadecyl-phenacylsulfanium?
The canonical SMILES for methyl-octadecyl-phenacylsulfanium is CCCCCCCCCCCCCCCCCC[S+](C)CC(=O)c1ccccc1.
What is the InChIKey of methyl-octadecyl-phenacylsulfanium?
The InChIKey is KEPMBNBMFNHEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-29(2)25-27(28)26-22-19-18-20-23-26/h18-20,22-23H,3-17,21,24-25H2,1-2H3/q+1.
What are the key properties of methyl-octadecyl-phenacylsulfanium?
methyl-octadecyl-phenacylsulfanium has a molecular weight of 419.74 g/mol, XLogP of 8.38, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-octadecyl-phenacylsulfanium is sourced from PubChem (CID 19354078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).