3-(hydroxy-methylidene-oxo-λ6-sulfanyl)propyl-methyl-bis(prop-2-enyl)azanium

C11H22NO2S+ — CID 58100791

IUPAC3-(hydroxy-methylidene-oxo-λ6-sulfanyl)propyl-methyl-bis(prop-2-enyl)azanium
SMILESC=CC[N+](C)(CC=C)CCCS(=C)(=O)O
InChIInChI=1S/C11H21NO2S/c1-5-8-12(3,9-6-2)10-7-11-15(4,13)14/h5-6H,1-2,4,7-11H2,3H3/p+1
InChIKeyFKTHGLTWGQUJTQ-UHFFFAOYSA-O
MW232.37 g/mol
LogP1.38
Rot. Bonds8

About 3-(hydroxy-methylidene-oxo-λ6-sulfanyl)propyl-methyl-bis(prop-2-enyl)azanium

3-(hydroxy-methylidene-oxo-λ6-sulfanyl)propyl-methyl-bis(prop-2-enyl)azanium (PubChem CID 58100791) has the molecular formula C11H22NO2S+ and a molecular weight of 232.37 g/mol. Its IUPAC name is 3-(hydroxy-methylidene-oxo-λ6-sulfanyl)propyl-methyl-bis(prop-2-enyl)azanium.

Molecular Properties

Compound Name3-(hydroxy-methylidene-oxo-λ6-sulfanyl)propyl-methyl-bis(prop-2-enyl)azanium
PubChem CID58100791
Molecular FormulaC11H22NO2S+
Molecular Weight232.37 g/mol
Exact Mass232.14
IUPAC Name3-(hydroxy-methylidene-oxo-λ6-sulfanyl)propyl-methyl-bis(prop-2-enyl)azanium
SMILESC=CC[N+](C)(CC=C)CCCS(=C)(=O)O
InChIInChI=1S/C11H21NO2S/c1-5-8-12(3,9-6-2)10-7-11-15(4,13)14/h5-6H,1-2,4,7-11H2,3H3/p+1
InChIKeyFKTHGLTWGQUJTQ-UHFFFAOYSA-O
XLogP1.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-(hydroxy-methylidene-oxo-λ6-sulfanyl)propyl-methyl-bis(prop-2-enyl)azanium 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 3-(hydroxy-methylidene-oxo-λ6-sulfanyl)propyl-methyl-bis(prop-2-enyl)azanium?
The IUPAC name of 3-(hydroxy-methylidene-oxo-λ6-sulfanyl)propyl-methyl-bis(prop-2-enyl)azanium (CID 58100791) is 3-(hydroxy-methylidene-oxo-λ6-sulfanyl)propyl-methyl-bis(prop-2-enyl)azanium.
What is the SMILES notation for 3-(hydroxy-methylidene-oxo-λ6-sulfanyl)propyl-methyl-bis(prop-2-enyl)azanium?
The canonical SMILES for 3-(hydroxy-methylidene-oxo-λ6-sulfanyl)propyl-methyl-bis(prop-2-enyl)azanium is C=CC[N+](C)(CC=C)CCCS(=C)(=O)O.
What is the InChIKey of 3-(hydroxy-methylidene-oxo-λ6-sulfanyl)propyl-methyl-bis(prop-2-enyl)azanium?
The InChIKey is FKTHGLTWGQUJTQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H21NO2S/c1-5-8-12(3,9-6-2)10-7-11-15(4,13)14/h5-6H,1-2,4,7-11H2,3H3/p+1.
What are the key properties of 3-(hydroxy-methylidene-oxo-λ6-sulfanyl)propyl-methyl-bis(prop-2-enyl)azanium?
3-(hydroxy-methylidene-oxo-λ6-sulfanyl)propyl-methyl-bis(prop-2-enyl)azanium has a molecular weight of 232.37 g/mol, XLogP of 1.38, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxy-methylidene-oxo-λ6-sulfanyl)propyl-methyl-bis(prop-2-enyl)azanium is sourced from PubChem (CID 58100791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).