2-(oxan-2-yl)ethyl-dipropylsulfanium

C13H27OS+ — CID 173412238

IUPAC2-(oxan-2-yl)ethyl-dipropylsulfanium
SMILESCCC[S+](CCC)CCC1CCCCO1
InChIInChI=1S/C13H27OS/c1-3-10-15(11-4-2)12-8-13-7-5-6-9-14-13/h13H,3-12H2,1-2H3/q+1
InChIKeyFFEQQXRLZVHFEI-UHFFFAOYSA-N
MW231.42 g/mol
LogP3.38
Rot. Bonds7

About 2-(oxan-2-yl)ethyl-dipropylsulfanium

2-(oxan-2-yl)ethyl-dipropylsulfanium (PubChem CID 173412238) has the molecular formula C13H27OS+ and a molecular weight of 231.42 g/mol. Its IUPAC name is 2-(oxan-2-yl)ethyl-dipropylsulfanium.

Molecular Properties

Compound Name2-(oxan-2-yl)ethyl-dipropylsulfanium
PubChem CID173412238
Molecular FormulaC13H27OS+
Molecular Weight231.42 g/mol
Exact Mass231.18
IUPAC Name2-(oxan-2-yl)ethyl-dipropylsulfanium
SMILESCCC[S+](CCC)CCC1CCCCO1
InChIInChI=1S/C13H27OS/c1-3-10-15(11-4-2)12-8-13-7-5-6-9-14-13/h13H,3-12H2,1-2H3/q+1
InChIKeyFFEQQXRLZVHFEI-UHFFFAOYSA-N
XLogP3.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.42
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(oxan-2-yl)ethyl-dipropylsulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-2-yl)ethyl-dipropylsulfanium?
The IUPAC name of 2-(oxan-2-yl)ethyl-dipropylsulfanium (CID 173412238) is 2-(oxan-2-yl)ethyl-dipropylsulfanium.
What is the SMILES notation for 2-(oxan-2-yl)ethyl-dipropylsulfanium?
The canonical SMILES for 2-(oxan-2-yl)ethyl-dipropylsulfanium is CCC[S+](CCC)CCC1CCCCO1.
What is the InChIKey of 2-(oxan-2-yl)ethyl-dipropylsulfanium?
The InChIKey is FFEQQXRLZVHFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27OS/c1-3-10-15(11-4-2)12-8-13-7-5-6-9-14-13/h13H,3-12H2,1-2H3/q+1.
What are the key properties of 2-(oxan-2-yl)ethyl-dipropylsulfanium?
2-(oxan-2-yl)ethyl-dipropylsulfanium has a molecular weight of 231.42 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-2-yl)ethyl-dipropylsulfanium is sourced from PubChem (CID 173412238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).