butyl-(oxolan-2-ylmethyl)-propylsulfanium

C12H25OS+ — CID 173412597

IUPACbutyl-(oxolan-2-ylmethyl)-propylsulfanium
SMILESCCCC[S+](CCC)CC1CCCO1
InChIInChI=1S/C12H25OS/c1-3-5-10-14(9-4-2)11-12-7-6-8-13-12/h12H,3-11H2,1-2H3/q+1
InChIKeyQOFOPLSPRLQTDB-UHFFFAOYSA-N
MW217.40 g/mol
LogP2.99
Rot. Bonds7

About butyl-(oxolan-2-ylmethyl)-propylsulfanium

butyl-(oxolan-2-ylmethyl)-propylsulfanium (PubChem CID 173412597) has the molecular formula C12H25OS+ and a molecular weight of 217.40 g/mol. Its IUPAC name is butyl-(oxolan-2-ylmethyl)-propylsulfanium.

Molecular Properties

Compound Namebutyl-(oxolan-2-ylmethyl)-propylsulfanium
PubChem CID173412597
Molecular FormulaC12H25OS+
Molecular Weight217.40 g/mol
Exact Mass217.16
IUPAC Namebutyl-(oxolan-2-ylmethyl)-propylsulfanium
SMILESCCCC[S+](CCC)CC1CCCO1
InChIInChI=1S/C12H25OS/c1-3-5-10-14(9-4-2)11-12-7-6-8-13-12/h12H,3-11H2,1-2H3/q+1
InChIKeyQOFOPLSPRLQTDB-UHFFFAOYSA-N
XLogP2.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.40
LogP ≤ 52.99
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 butyl-(oxolan-2-ylmethyl)-propylsulfanium?
The IUPAC name of butyl-(oxolan-2-ylmethyl)-propylsulfanium (CID 173412597) is butyl-(oxolan-2-ylmethyl)-propylsulfanium.
What is the SMILES notation for butyl-(oxolan-2-ylmethyl)-propylsulfanium?
The canonical SMILES for butyl-(oxolan-2-ylmethyl)-propylsulfanium is CCCC[S+](CCC)CC1CCCO1.
What is the InChIKey of butyl-(oxolan-2-ylmethyl)-propylsulfanium?
The InChIKey is QOFOPLSPRLQTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25OS/c1-3-5-10-14(9-4-2)11-12-7-6-8-13-12/h12H,3-11H2,1-2H3/q+1.
What are the key properties of butyl-(oxolan-2-ylmethyl)-propylsulfanium?
butyl-(oxolan-2-ylmethyl)-propylsulfanium has a molecular weight of 217.40 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-(oxolan-2-ylmethyl)-propylsulfanium is sourced from PubChem (CID 173412597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).