methyl-[2-(oxan-2-yl)ethyl]-propylsulfanium

C11H23OS+ — CID 173412396

IUPACmethyl-[2-(oxan-2-yl)ethyl]-propylsulfanium
SMILESCCC[S+](C)CCC1CCCCO1
InChIInChI=1S/C11H23OS/c1-3-9-13(2)10-7-11-6-4-5-8-12-11/h11H,3-10H2,1-2H3/q+1
InChIKeyJOQDKUISLDMBPU-UHFFFAOYSA-N
MW203.37 g/mol
LogP2.60
Rot. Bonds5

About methyl-[2-(oxan-2-yl)ethyl]-propylsulfanium

methyl-[2-(oxan-2-yl)ethyl]-propylsulfanium (PubChem CID 173412396) has the molecular formula C11H23OS+ and a molecular weight of 203.37 g/mol. Its IUPAC name is methyl-[2-(oxan-2-yl)ethyl]-propylsulfanium.

Molecular Properties

Compound Namemethyl-[2-(oxan-2-yl)ethyl]-propylsulfanium
PubChem CID173412396
Molecular FormulaC11H23OS+
Molecular Weight203.37 g/mol
Exact Mass203.15
IUPAC Namemethyl-[2-(oxan-2-yl)ethyl]-propylsulfanium
SMILESCCC[S+](C)CCC1CCCCO1
InChIInChI=1S/C11H23OS/c1-3-9-13(2)10-7-11-6-4-5-8-12-11/h11H,3-10H2,1-2H3/q+1
InChIKeyJOQDKUISLDMBPU-UHFFFAOYSA-N
XLogP2.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.37
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 methyl-[2-(oxan-2-yl)ethyl]-propylsulfanium?
The IUPAC name of methyl-[2-(oxan-2-yl)ethyl]-propylsulfanium (CID 173412396) is methyl-[2-(oxan-2-yl)ethyl]-propylsulfanium.
What is the SMILES notation for methyl-[2-(oxan-2-yl)ethyl]-propylsulfanium?
The canonical SMILES for methyl-[2-(oxan-2-yl)ethyl]-propylsulfanium is CCC[S+](C)CCC1CCCCO1.
What is the InChIKey of methyl-[2-(oxan-2-yl)ethyl]-propylsulfanium?
The InChIKey is JOQDKUISLDMBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23OS/c1-3-9-13(2)10-7-11-6-4-5-8-12-11/h11H,3-10H2,1-2H3/q+1.
What are the key properties of methyl-[2-(oxan-2-yl)ethyl]-propylsulfanium?
methyl-[2-(oxan-2-yl)ethyl]-propylsulfanium has a molecular weight of 203.37 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-(oxan-2-yl)ethyl]-propylsulfanium is sourced from PubChem (CID 173412396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).