2-methyl-N-phenylmethoxy-1,3-dithian-5-imine

C12H15NOS2 — CID 2805584

IUPAC2-methyl-N-phenylmethoxy-1,3-dithian-5-imine
SMILESCC1SCC(=NOCc2ccccc2)CS1
InChIInChI=1S/C12H15NOS2/c1-10-15-8-12(9-16-10)13-14-7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3/b13-12-
InChIKeyWOJJVFVWTVAQSV-SEYXRHQNSA-N
MW253.39 g/mol
LogP3.39
Rot. Bonds3

About 2-methyl-N-phenylmethoxy-1,3-dithian-5-imine

2-methyl-N-phenylmethoxy-1,3-dithian-5-imine (PubChem CID 2805584) has the molecular formula C12H15NOS2 and a molecular weight of 253.39 g/mol. Its IUPAC name is 2-methyl-N-phenylmethoxy-1,3-dithian-5-imine.

Molecular Properties

Compound Name2-methyl-N-phenylmethoxy-1,3-dithian-5-imine
PubChem CID2805584
Molecular FormulaC12H15NOS2
Molecular Weight253.39 g/mol
Exact Mass253.06
IUPAC Name2-methyl-N-phenylmethoxy-1,3-dithian-5-imine
SMILESCC1SCC(=NOCc2ccccc2)CS1
InChIInChI=1S/C12H15NOS2/c1-10-15-8-12(9-16-10)13-14-7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3/b13-12-
InChIKeyWOJJVFVWTVAQSV-SEYXRHQNSA-N
XLogP3.39
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 53.39
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 2-methyl-N-phenylmethoxy-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 2-methyl-N-phenylmethoxy-1,3-dithian-5-imine?
The IUPAC name of 2-methyl-N-phenylmethoxy-1,3-dithian-5-imine (CID 2805584) is 2-methyl-N-phenylmethoxy-1,3-dithian-5-imine.
What is the SMILES notation for 2-methyl-N-phenylmethoxy-1,3-dithian-5-imine?
The canonical SMILES for 2-methyl-N-phenylmethoxy-1,3-dithian-5-imine is CC1SCC(=NOCc2ccccc2)CS1.
What is the InChIKey of 2-methyl-N-phenylmethoxy-1,3-dithian-5-imine?
The InChIKey is WOJJVFVWTVAQSV-SEYXRHQNSA-N. The full InChI is InChI=1S/C12H15NOS2/c1-10-15-8-12(9-16-10)13-14-7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3/b13-12-.
What are the key properties of 2-methyl-N-phenylmethoxy-1,3-dithian-5-imine?
2-methyl-N-phenylmethoxy-1,3-dithian-5-imine has a molecular weight of 253.39 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-phenylmethoxy-1,3-dithian-5-imine is sourced from PubChem (CID 2805584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).