3-aminopropyl(oxo)sulfanium

C3H8NOS+ — CID 174585556

IUPAC3-aminopropyl(oxo)sulfanium
SMILESNCCC[S+]=O
InChIInChI=1S/C3H8NOS/c4-2-1-3-6-5/h1-4H2/q+1
InChIKeyJVSXBNDSVAFFMN-UHFFFAOYSA-N
MW106.17 g/mol
LogP-0.24
Rot. Bonds3

About 3-aminopropyl(oxo)sulfanium

3-aminopropyl(oxo)sulfanium (PubChem CID 174585556) has the molecular formula C3H8NOS+ and a molecular weight of 106.17 g/mol. Its IUPAC name is 3-aminopropyl(oxo)sulfanium.

Molecular Properties

Compound Name3-aminopropyl(oxo)sulfanium
PubChem CID174585556
Molecular FormulaC3H8NOS+
Molecular Weight106.17 g/mol
Exact Mass106.03
IUPAC Name3-aminopropyl(oxo)sulfanium
SMILESNCCC[S+]=O
InChIInChI=1S/C3H8NOS/c4-2-1-3-6-5/h1-4H2/q+1
InChIKeyJVSXBNDSVAFFMN-UHFFFAOYSA-N
XLogP-0.24
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.17
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl(oxo)sulfanium?
The IUPAC name of 3-aminopropyl(oxo)sulfanium (CID 174585556) is 3-aminopropyl(oxo)sulfanium.
What is the SMILES notation for 3-aminopropyl(oxo)sulfanium?
The canonical SMILES for 3-aminopropyl(oxo)sulfanium is NCCC[S+]=O.
What is the InChIKey of 3-aminopropyl(oxo)sulfanium?
The InChIKey is JVSXBNDSVAFFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8NOS/c4-2-1-3-6-5/h1-4H2/q+1.
What are the key properties of 3-aminopropyl(oxo)sulfanium?
3-aminopropyl(oxo)sulfanium has a molecular weight of 106.17 g/mol, XLogP of -0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl(oxo)sulfanium is sourced from PubChem (CID 174585556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).