N-[(1Z)-3-methylsulfanylbuta-1,3-dienyl]methanimine

C6H9NS — CID 134443530

IUPACN-[(1Z)-3-methylsulfanylbuta-1,3-dienyl]methanimine
SMILESC=N/C=C\C(=C)SC
InChIInChI=1S/C6H9NS/c1-6(8-3)4-5-7-2/h4-5H,1-2H2,3H3/b5-4-
InChIKeyFJUBTSOKWOUTOK-PLNGDYQASA-N
MW127.21 g/mol
LogP2.08
Rot. Bonds3

About N-[(1Z)-3-methylsulfanylbuta-1,3-dienyl]methanimine

N-[(1Z)-3-methylsulfanylbuta-1,3-dienyl]methanimine (PubChem CID 134443530) has the molecular formula C6H9NS and a molecular weight of 127.21 g/mol. Its IUPAC name is N-[(1Z)-3-methylsulfanylbuta-1,3-dienyl]methanimine.

Molecular Properties

Compound NameN-[(1Z)-3-methylsulfanylbuta-1,3-dienyl]methanimine
PubChem CID134443530
Molecular FormulaC6H9NS
Molecular Weight127.21 g/mol
Exact Mass127.05
IUPAC NameN-[(1Z)-3-methylsulfanylbuta-1,3-dienyl]methanimine
SMILESC=N/C=C\C(=C)SC
InChIInChI=1S/C6H9NS/c1-6(8-3)4-5-7-2/h4-5H,1-2H2,3H3/b5-4-
InChIKeyFJUBTSOKWOUTOK-PLNGDYQASA-N
XLogP2.08
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.21
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(1Z)-3-methylsulfanylbuta-1,3-dienyl]methanimine 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-[(1Z)-3-methylsulfanylbuta-1,3-dienyl]methanimine?
The IUPAC name of N-[(1Z)-3-methylsulfanylbuta-1,3-dienyl]methanimine (CID 134443530) is N-[(1Z)-3-methylsulfanylbuta-1,3-dienyl]methanimine.
What is the SMILES notation for N-[(1Z)-3-methylsulfanylbuta-1,3-dienyl]methanimine?
The canonical SMILES for N-[(1Z)-3-methylsulfanylbuta-1,3-dienyl]methanimine is C=N/C=C\C(=C)SC.
What is the InChIKey of N-[(1Z)-3-methylsulfanylbuta-1,3-dienyl]methanimine?
The InChIKey is FJUBTSOKWOUTOK-PLNGDYQASA-N. The full InChI is InChI=1S/C6H9NS/c1-6(8-3)4-5-7-2/h4-5H,1-2H2,3H3/b5-4-.
What are the key properties of N-[(1Z)-3-methylsulfanylbuta-1,3-dienyl]methanimine?
N-[(1Z)-3-methylsulfanylbuta-1,3-dienyl]methanimine has a molecular weight of 127.21 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-3-methylsulfanylbuta-1,3-dienyl]methanimine is sourced from PubChem (CID 134443530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).