(E)-4-chloro-N-methyl-5-methylsulfanylpent-3-en-2-imine

C7H12ClNS — CID 166905296

IUPAC(E)-4-chloro-N-methyl-5-methylsulfanylpent-3-en-2-imine
SMILESC/N=C(C)/C=C(/Cl)CSC
InChIInChI=1S/C7H12ClNS/c1-6(9-2)4-7(8)5-10-3/h4H,5H2,1-3H3/b7-4+,9-6+
InChIKeyALQDQQNQJDRQGK-KRHXFINASA-N
MW177.70 g/mol
LogP2.56
Rot. Bonds3

About (E)-4-chloro-N-methyl-5-methylsulfanylpent-3-en-2-imine

(E)-4-chloro-N-methyl-5-methylsulfanylpent-3-en-2-imine (PubChem CID 166905296) has the molecular formula C7H12ClNS and a molecular weight of 177.70 g/mol. Its IUPAC name is (E)-4-chloro-N-methyl-5-methylsulfanylpent-3-en-2-imine.

Molecular Properties

Compound Name(E)-4-chloro-N-methyl-5-methylsulfanylpent-3-en-2-imine
PubChem CID166905296
Molecular FormulaC7H12ClNS
Molecular Weight177.70 g/mol
Exact Mass177.04
IUPAC Name(E)-4-chloro-N-methyl-5-methylsulfanylpent-3-en-2-imine
SMILESC/N=C(C)/C=C(/Cl)CSC
InChIInChI=1S/C7H12ClNS/c1-6(9-2)4-7(8)5-10-3/h4H,5H2,1-3H3/b7-4+,9-6+
InChIKeyALQDQQNQJDRQGK-KRHXFINASA-N
XLogP2.56
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.70
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-4-chloro-N-methyl-5-methylsulfanylpent-3-en-2-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 (E)-4-chloro-N-methyl-5-methylsulfanylpent-3-en-2-imine?
The IUPAC name of (E)-4-chloro-N-methyl-5-methylsulfanylpent-3-en-2-imine (CID 166905296) is (E)-4-chloro-N-methyl-5-methylsulfanylpent-3-en-2-imine.
What is the SMILES notation for (E)-4-chloro-N-methyl-5-methylsulfanylpent-3-en-2-imine?
The canonical SMILES for (E)-4-chloro-N-methyl-5-methylsulfanylpent-3-en-2-imine is C/N=C(C)/C=C(/Cl)CSC.
What is the InChIKey of (E)-4-chloro-N-methyl-5-methylsulfanylpent-3-en-2-imine?
The InChIKey is ALQDQQNQJDRQGK-KRHXFINASA-N. The full InChI is InChI=1S/C7H12ClNS/c1-6(9-2)4-7(8)5-10-3/h4H,5H2,1-3H3/b7-4+,9-6+.
What are the key properties of (E)-4-chloro-N-methyl-5-methylsulfanylpent-3-en-2-imine?
(E)-4-chloro-N-methyl-5-methylsulfanylpent-3-en-2-imine has a molecular weight of 177.70 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-chloro-N-methyl-5-methylsulfanylpent-3-en-2-imine is sourced from PubChem (CID 166905296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).