phenyl-[4-(propoxymethyl)phenyl]sulfanium

C16H19OS+ — CID 23528181

IUPACphenyl-[4-(propoxymethyl)phenyl]sulfanium
SMILESCCCOCc1ccc([SH+]c2ccccc2)cc1
InChIInChI=1S/C16H18OS/c1-2-12-17-13-14-8-10-16(11-9-14)18-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3/p+1
InChIKeyHBNHMCBIRPQOQC-UHFFFAOYSA-O
MW259.39 g/mol
LogP3.85
Rot. Bonds6

About phenyl-[4-(propoxymethyl)phenyl]sulfanium

phenyl-[4-(propoxymethyl)phenyl]sulfanium (PubChem CID 23528181) has the molecular formula C16H19OS+ and a molecular weight of 259.39 g/mol. Its IUPAC name is phenyl-[4-(propoxymethyl)phenyl]sulfanium.

Molecular Properties

Compound Namephenyl-[4-(propoxymethyl)phenyl]sulfanium
PubChem CID23528181
Molecular FormulaC16H19OS+
Molecular Weight259.39 g/mol
Exact Mass259.12
IUPAC Namephenyl-[4-(propoxymethyl)phenyl]sulfanium
SMILESCCCOCc1ccc([SH+]c2ccccc2)cc1
InChIInChI=1S/C16H18OS/c1-2-12-17-13-14-8-10-16(11-9-14)18-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3/p+1
InChIKeyHBNHMCBIRPQOQC-UHFFFAOYSA-O
XLogP3.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 53.85
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethylbenzene
CID 153014245
1-phenylsulfanyl-4-(propoxymethyl)benzene
CID 23528182
butoxymethylbenzene;ethane
CID 145341806
lithium;butoxymethylbenzene;hydride
CID 175482454
1-(3-methylbutoxymethyl)-4-(propoxymethyl)benzene
CID 118041316
1-butyl-4-(2-phenylmethoxyethyl)benzene
CID 137452332
azane;hexoxymethylbenzene
CID 174805489
1-ethyl-4-(phenylmethoxymethyl)benzene
CID 123410479
2-hexadecoxyethoxymethylbenzene
CID 19965709
5-(2-hexoxyethoxy)pentoxymethylbenzene
CID 160938924
2-(2-heptoxyethoxy)ethoxymethylbenzene
CID 123339460
2-dodecoxyethoxymethylbenzene
CID 12857482

Frequently Asked Questions

What is the IUPAC name of phenyl-[4-(propoxymethyl)phenyl]sulfanium?
The IUPAC name of phenyl-[4-(propoxymethyl)phenyl]sulfanium (CID 23528181) is phenyl-[4-(propoxymethyl)phenyl]sulfanium.
What is the SMILES notation for phenyl-[4-(propoxymethyl)phenyl]sulfanium?
The canonical SMILES for phenyl-[4-(propoxymethyl)phenyl]sulfanium is CCCOCc1ccc([SH+]c2ccccc2)cc1.
What is the InChIKey of phenyl-[4-(propoxymethyl)phenyl]sulfanium?
The InChIKey is HBNHMCBIRPQOQC-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H18OS/c1-2-12-17-13-14-8-10-16(11-9-14)18-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3/p+1.
What are the key properties of phenyl-[4-(propoxymethyl)phenyl]sulfanium?
phenyl-[4-(propoxymethyl)phenyl]sulfanium has a molecular weight of 259.39 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[4-(propoxymethyl)phenyl]sulfanium is sourced from PubChem (CID 23528181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).