methanidyl-methyl-(3-methylsulfinylpropyl)-propan-2-ylazanium

C9H21NOS — CID 22975520

IUPACmethanidyl-methyl-(3-methylsulfinylpropyl)-propan-2-ylazanium
SMILES[CH2-][N+](C)(CCCS(C)=O)C(C)C
InChIInChI=1S/C9H21NOS/c1-9(2)10(3,4)7-6-8-12(5)11/h9H,3,6-8H2,1-2,4-5H3
InChIKeyCYYSEDRQHWDTRD-UHFFFAOYSA-N
MW191.34 g/mol
LogP1.40
Rot. Bonds5

About methanidyl-methyl-(3-methylsulfinylpropyl)-propan-2-ylazanium

methanidyl-methyl-(3-methylsulfinylpropyl)-propan-2-ylazanium (PubChem CID 22975520) has the molecular formula C9H21NOS and a molecular weight of 191.34 g/mol. Its IUPAC name is methanidyl-methyl-(3-methylsulfinylpropyl)-propan-2-ylazanium.

Molecular Properties

Compound Namemethanidyl-methyl-(3-methylsulfinylpropyl)-propan-2-ylazanium
PubChem CID22975520
Molecular FormulaC9H21NOS
Molecular Weight191.34 g/mol
Exact Mass191.13
IUPAC Namemethanidyl-methyl-(3-methylsulfinylpropyl)-propan-2-ylazanium
SMILES[CH2-][N+](C)(CCCS(C)=O)C(C)C
InChIInChI=1S/C9H21NOS/c1-9(2)10(3,4)7-6-8-12(5)11/h9H,3,6-8H2,1-2,4-5H3
InChIKeyCYYSEDRQHWDTRD-UHFFFAOYSA-N
XLogP1.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.34
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze methanidyl-methyl-(3-methylsulfinylpropyl)-propan-2-ylazanium 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 methanidyl-methyl-(3-methylsulfinylpropyl)-propan-2-ylazanium?
The IUPAC name of methanidyl-methyl-(3-methylsulfinylpropyl)-propan-2-ylazanium (CID 22975520) is methanidyl-methyl-(3-methylsulfinylpropyl)-propan-2-ylazanium.
What is the SMILES notation for methanidyl-methyl-(3-methylsulfinylpropyl)-propan-2-ylazanium?
The canonical SMILES for methanidyl-methyl-(3-methylsulfinylpropyl)-propan-2-ylazanium is [CH2-][N+](C)(CCCS(C)=O)C(C)C.
What is the InChIKey of methanidyl-methyl-(3-methylsulfinylpropyl)-propan-2-ylazanium?
The InChIKey is CYYSEDRQHWDTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NOS/c1-9(2)10(3,4)7-6-8-12(5)11/h9H,3,6-8H2,1-2,4-5H3.
What are the key properties of methanidyl-methyl-(3-methylsulfinylpropyl)-propan-2-ylazanium?
methanidyl-methyl-(3-methylsulfinylpropyl)-propan-2-ylazanium has a molecular weight of 191.34 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methanidyl-methyl-(3-methylsulfinylpropyl)-propan-2-ylazanium is sourced from PubChem (CID 22975520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).