methyl(3-phenoxypropyl)sulfanium

C10H15OS+ — CID 144731707

IUPACmethyl(3-phenoxypropyl)sulfanium
SMILESC[SH+]CCCOc1ccccc1
InChIInChI=1S/C10H14OS/c1-12-9-5-8-11-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3/p+1
InChIKeyICLOTVLXEXLADX-UHFFFAOYSA-O
MW183.30 g/mol
LogP1.90
Rot. Bonds5

About methyl(3-phenoxypropyl)sulfanium

methyl(3-phenoxypropyl)sulfanium (PubChem CID 144731707) has the molecular formula C10H15OS+ and a molecular weight of 183.30 g/mol. Its IUPAC name is methyl(3-phenoxypropyl)sulfanium.

Molecular Properties

Compound Namemethyl(3-phenoxypropyl)sulfanium
PubChem CID144731707
Molecular FormulaC10H15OS+
Molecular Weight183.30 g/mol
Exact Mass183.08
IUPAC Namemethyl(3-phenoxypropyl)sulfanium
SMILESC[SH+]CCCOc1ccccc1
InChIInChI=1S/C10H14OS/c1-12-9-5-8-11-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3/p+1
InChIKeyICLOTVLXEXLADX-UHFFFAOYSA-O
XLogP1.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.30
LogP ≤ 51.90
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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Frequently Asked Questions

What is the IUPAC name of methyl(3-phenoxypropyl)sulfanium?
The IUPAC name of methyl(3-phenoxypropyl)sulfanium (CID 144731707) is methyl(3-phenoxypropyl)sulfanium.
What is the SMILES notation for methyl(3-phenoxypropyl)sulfanium?
The canonical SMILES for methyl(3-phenoxypropyl)sulfanium is C[SH+]CCCOc1ccccc1.
What is the InChIKey of methyl(3-phenoxypropyl)sulfanium?
The InChIKey is ICLOTVLXEXLADX-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H14OS/c1-12-9-5-8-11-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3/p+1.
What are the key properties of methyl(3-phenoxypropyl)sulfanium?
methyl(3-phenoxypropyl)sulfanium has a molecular weight of 183.30 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methyl(3-phenoxypropyl)sulfanium is sourced from PubChem (CID 144731707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).