(E)-5-methylidene-2-methylsulfanylhept-2-en-1-imine

C9H15NS — CID 123488150

IUPAC(E)-5-methylidene-2-methylsulfanylhept-2-en-1-imine
SMILES[H]/N=C/C(=C\CC(=C)CC)SC
InChIInChI=1S/C9H15NS/c1-4-8(2)5-6-9(7-10)11-3/h6-7,10H,2,4-5H2,1,3H3/b9-6+,10-7+
InChIKeyFESUOPXZEIEMEB-KZZDLZNXSA-N
MW169.29 g/mol
LogP3.24
Rot. Bonds5

About (E)-5-methylidene-2-methylsulfanylhept-2-en-1-imine

(E)-5-methylidene-2-methylsulfanylhept-2-en-1-imine (PubChem CID 123488150) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is (E)-5-methylidene-2-methylsulfanylhept-2-en-1-imine.

Molecular Properties

Compound Name(E)-5-methylidene-2-methylsulfanylhept-2-en-1-imine
PubChem CID123488150
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC Name(E)-5-methylidene-2-methylsulfanylhept-2-en-1-imine
SMILES[H]/N=C/C(=C\CC(=C)CC)SC
InChIInChI=1S/C9H15NS/c1-4-8(2)5-6-9(7-10)11-3/h6-7,10H,2,4-5H2,1,3H3/b9-6+,10-7+
InChIKeyFESUOPXZEIEMEB-KZZDLZNXSA-N
XLogP3.24
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-5-methylidene-2-methylsulfanylhept-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

Related Compounds

(2E,6E,10E)-12-imino-3,7,11-trimethyldodeca-2,6,10-triene-1-thiol
CID 171109151
2-(1-Methylsulfanylethyl)but-2-en-1-imine
CID 123576158

Frequently Asked Questions

What is the IUPAC name of (E)-5-methylidene-2-methylsulfanylhept-2-en-1-imine?
The IUPAC name of (E)-5-methylidene-2-methylsulfanylhept-2-en-1-imine (CID 123488150) is (E)-5-methylidene-2-methylsulfanylhept-2-en-1-imine.
What is the SMILES notation for (E)-5-methylidene-2-methylsulfanylhept-2-en-1-imine?
The canonical SMILES for (E)-5-methylidene-2-methylsulfanylhept-2-en-1-imine is [H]/N=C/C(=C\CC(=C)CC)SC.
What is the InChIKey of (E)-5-methylidene-2-methylsulfanylhept-2-en-1-imine?
The InChIKey is FESUOPXZEIEMEB-KZZDLZNXSA-N. The full InChI is InChI=1S/C9H15NS/c1-4-8(2)5-6-9(7-10)11-3/h6-7,10H,2,4-5H2,1,3H3/b9-6+,10-7+.
What are the key properties of (E)-5-methylidene-2-methylsulfanylhept-2-en-1-imine?
(E)-5-methylidene-2-methylsulfanylhept-2-en-1-imine has a molecular weight of 169.29 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-methylidene-2-methylsulfanylhept-2-en-1-imine is sourced from PubChem (CID 123488150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).