benzyl-methyl-[2-methyl-3-oxo-3-(oxolan-2-ylmethoxy)propyl]sulfanium

C17H25O3S+ — CID 58965280

IUPACbenzyl-methyl-[2-methyl-3-oxo-3-(oxolan-2-ylmethoxy)propyl]sulfanium
SMILESCC(C[S+](C)Cc1ccccc1)C(=O)OCC1CCCO1
InChIInChI=1S/C17H25O3S/c1-14(17(18)20-11-16-9-6-10-19-16)12-21(2)13-15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,9-13H2,1-2H3/q+1
InChIKeyKPFKDAQOYNJJAL-UHFFFAOYSA-N
MW309.45 g/mol
LogP2.79
Rot. Bonds7

About benzyl-methyl-[2-methyl-3-oxo-3-(oxolan-2-ylmethoxy)propyl]sulfanium

benzyl-methyl-[2-methyl-3-oxo-3-(oxolan-2-ylmethoxy)propyl]sulfanium (PubChem CID 58965280) has the molecular formula C17H25O3S+ and a molecular weight of 309.45 g/mol. Its IUPAC name is benzyl-methyl-[2-methyl-3-oxo-3-(oxolan-2-ylmethoxy)propyl]sulfanium.

Molecular Properties

Compound Namebenzyl-methyl-[2-methyl-3-oxo-3-(oxolan-2-ylmethoxy)propyl]sulfanium
PubChem CID58965280
Molecular FormulaC17H25O3S+
Molecular Weight309.45 g/mol
Exact Mass309.15
IUPAC Namebenzyl-methyl-[2-methyl-3-oxo-3-(oxolan-2-ylmethoxy)propyl]sulfanium
SMILESCC(C[S+](C)Cc1ccccc1)C(=O)OCC1CCCO1
InChIInChI=1S/C17H25O3S/c1-14(17(18)20-11-16-9-6-10-19-16)12-21(2)13-15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,9-13H2,1-2H3/q+1
InChIKeyKPFKDAQOYNJJAL-UHFFFAOYSA-N
XLogP2.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl-methyl-[2-methyl-3-oxo-3-(oxolan-2-ylmethoxy)propyl]sulfanium?
The IUPAC name of benzyl-methyl-[2-methyl-3-oxo-3-(oxolan-2-ylmethoxy)propyl]sulfanium (CID 58965280) is benzyl-methyl-[2-methyl-3-oxo-3-(oxolan-2-ylmethoxy)propyl]sulfanium.
What is the SMILES notation for benzyl-methyl-[2-methyl-3-oxo-3-(oxolan-2-ylmethoxy)propyl]sulfanium?
The canonical SMILES for benzyl-methyl-[2-methyl-3-oxo-3-(oxolan-2-ylmethoxy)propyl]sulfanium is CC(C[S+](C)Cc1ccccc1)C(=O)OCC1CCCO1.
What is the InChIKey of benzyl-methyl-[2-methyl-3-oxo-3-(oxolan-2-ylmethoxy)propyl]sulfanium?
The InChIKey is KPFKDAQOYNJJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25O3S/c1-14(17(18)20-11-16-9-6-10-19-16)12-21(2)13-15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,9-13H2,1-2H3/q+1.
What are the key properties of benzyl-methyl-[2-methyl-3-oxo-3-(oxolan-2-ylmethoxy)propyl]sulfanium?
benzyl-methyl-[2-methyl-3-oxo-3-(oxolan-2-ylmethoxy)propyl]sulfanium has a molecular weight of 309.45 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-methyl-[2-methyl-3-oxo-3-(oxolan-2-ylmethoxy)propyl]sulfanium is sourced from PubChem (CID 58965280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).