N-methylsulfanylbut-2-en-1-imine

C5H9NS — CID 123507241

IUPACN-methylsulfanylbut-2-en-1-imine
SMILESCC=CC=NSC
InChIInChI=1S/C5H9NS/c1-3-4-5-6-7-2/h3-5H,1-2H3
InChIKeyODQXOPUPSDZPGT-UHFFFAOYSA-N
MW115.20 g/mol
LogP1.91
Rot. Bonds2

About N-methylsulfanylbut-2-en-1-imine

N-methylsulfanylbut-2-en-1-imine (PubChem CID 123507241) has the molecular formula C5H9NS and a molecular weight of 115.20 g/mol. Its IUPAC name is N-methylsulfanylbut-2-en-1-imine.

Molecular Properties

Compound NameN-methylsulfanylbut-2-en-1-imine
PubChem CID123507241
Molecular FormulaC5H9NS
Molecular Weight115.20 g/mol
Exact Mass115.05
IUPAC NameN-methylsulfanylbut-2-en-1-imine
SMILESCC=CC=NSC
InChIInChI=1S/C5H9NS/c1-3-4-5-6-7-2/h3-5H,1-2H3
InChIKeyODQXOPUPSDZPGT-UHFFFAOYSA-N
XLogP1.91
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.20
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-methylsulfanylbut-2-en-1-imine 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 N-methylsulfanylbut-2-en-1-imine?
The IUPAC name of N-methylsulfanylbut-2-en-1-imine (CID 123507241) is N-methylsulfanylbut-2-en-1-imine.
What is the SMILES notation for N-methylsulfanylbut-2-en-1-imine?
The canonical SMILES for N-methylsulfanylbut-2-en-1-imine is CC=CC=NSC.
What is the InChIKey of N-methylsulfanylbut-2-en-1-imine?
The InChIKey is ODQXOPUPSDZPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NS/c1-3-4-5-6-7-2/h3-5H,1-2H3.
What are the key properties of N-methylsulfanylbut-2-en-1-imine?
N-methylsulfanylbut-2-en-1-imine has a molecular weight of 115.20 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylsulfanylbut-2-en-1-imine is sourced from PubChem (CID 123507241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).