N-[(4-chlorophenyl)methoxy]-2-methyl-1,3-dithian-5-imine

C12H14ClNOS2 — CID 2805582

IUPACN-[(4-chlorophenyl)methoxy]-2-methyl-1,3-dithian-5-imine
SMILESCC1SCC(=NOCc2ccc(Cl)cc2)CS1
InChIInChI=1S/C12H14ClNOS2/c1-9-16-7-12(8-17-9)14-15-6-10-2-4-11(13)5-3-10/h2-5,9H,6-8H2,1H3/b14-12-
InChIKeyUWACBIHXPGULCQ-OWBHPGMISA-N
MW287.84 g/mol
LogP4.04
Rot. Bonds3

About N-[(4-chlorophenyl)methoxy]-2-methyl-1,3-dithian-5-imine

N-[(4-chlorophenyl)methoxy]-2-methyl-1,3-dithian-5-imine (PubChem CID 2805582) has the molecular formula C12H14ClNOS2 and a molecular weight of 287.84 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methoxy]-2-methyl-1,3-dithian-5-imine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methoxy]-2-methyl-1,3-dithian-5-imine
PubChem CID2805582
Molecular FormulaC12H14ClNOS2
Molecular Weight287.84 g/mol
Exact Mass287.02
IUPAC NameN-[(4-chlorophenyl)methoxy]-2-methyl-1,3-dithian-5-imine
SMILESCC1SCC(=NOCc2ccc(Cl)cc2)CS1
InChIInChI=1S/C12H14ClNOS2/c1-9-16-7-12(8-17-9)14-15-6-10-2-4-11(13)5-3-10/h2-5,9H,6-8H2,1H3/b14-12-
InChIKeyUWACBIHXPGULCQ-OWBHPGMISA-N
XLogP4.04
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.84
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(4-chlorophenyl)methoxy]-2-methyl-1,3-dithian-5-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-[(4-chlorophenyl)methoxy]-2-methyl-1,3-dithian-5-imine?
The IUPAC name of N-[(4-chlorophenyl)methoxy]-2-methyl-1,3-dithian-5-imine (CID 2805582) is N-[(4-chlorophenyl)methoxy]-2-methyl-1,3-dithian-5-imine.
What is the SMILES notation for N-[(4-chlorophenyl)methoxy]-2-methyl-1,3-dithian-5-imine?
The canonical SMILES for N-[(4-chlorophenyl)methoxy]-2-methyl-1,3-dithian-5-imine is CC1SCC(=NOCc2ccc(Cl)cc2)CS1.
What is the InChIKey of N-[(4-chlorophenyl)methoxy]-2-methyl-1,3-dithian-5-imine?
The InChIKey is UWACBIHXPGULCQ-OWBHPGMISA-N. The full InChI is InChI=1S/C12H14ClNOS2/c1-9-16-7-12(8-17-9)14-15-6-10-2-4-11(13)5-3-10/h2-5,9H,6-8H2,1H3/b14-12-.
What are the key properties of N-[(4-chlorophenyl)methoxy]-2-methyl-1,3-dithian-5-imine?
N-[(4-chlorophenyl)methoxy]-2-methyl-1,3-dithian-5-imine has a molecular weight of 287.84 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methoxy]-2-methyl-1,3-dithian-5-imine is sourced from PubChem (CID 2805582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).