2,3-dihydro-1,4-benzoxathiin-6-amine;3-ethyl-3-methyl-1-phenoxyazetidine;phenol

C26H32N2O3S — CID 142138039

IUPAC2,3-dihydro-1,4-benzoxathiin-6-amine;3-ethyl-3-methyl-1-phenoxyazetidine;phenol
SMILESCCC1(C)CN(Oc2ccccc2)C1.Nc1ccc2c(c1)SCCO2.Oc1ccccc1
InChIInChI=1S/C12H17NO.C8H9NOS.C6H6O/c1-3-12(2)9-13(10-12)14-11-7-5-4-6-8-11;9-6-1-2-7-8(5-6)11-4-3-10-7;7-6-4-2-1-3-5-6/h4-8H,3,9-10H2,1-2H3;1-2,5H,3-4,9H2;1-5,7H
InChIKeyDRWDXYLOSPHBOA-UHFFFAOYSA-N
MW452.62 g/mol
LogP5.86
Rot. Bonds3

About 2,3-dihydro-1,4-benzoxathiin-6-amine;3-ethyl-3-methyl-1-phenoxyazetidine;phenol

2,3-dihydro-1,4-benzoxathiin-6-amine;3-ethyl-3-methyl-1-phenoxyazetidine;phenol (PubChem CID 142138039) has the molecular formula C26H32N2O3S and a molecular weight of 452.62 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzoxathiin-6-amine;3-ethyl-3-methyl-1-phenoxyazetidine;phenol.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzoxathiin-6-amine;3-ethyl-3-methyl-1-phenoxyazetidine;phenol
PubChem CID142138039
Molecular FormulaC26H32N2O3S
Molecular Weight452.62 g/mol
Exact Mass452.21
IUPAC Name2,3-dihydro-1,4-benzoxathiin-6-amine;3-ethyl-3-methyl-1-phenoxyazetidine;phenol
SMILESCCC1(C)CN(Oc2ccccc2)C1.Nc1ccc2c(c1)SCCO2.Oc1ccccc1
InChIInChI=1S/C12H17NO.C8H9NOS.C6H6O/c1-3-12(2)9-13(10-12)14-11-7-5-4-6-8-11;9-6-1-2-7-8(5-6)11-4-3-10-7;7-6-4-2-1-3-5-6/h4-8H,3,9-10H2,1-2H3;1-2,5H,3-4,9H2;1-5,7H
InChIKeyDRWDXYLOSPHBOA-UHFFFAOYSA-N
XLogP5.86
TPSA67.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.62
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,3-dihydro-1,4-benzoxathiin-6-amine;3-ethyl-3-methyl-1-phenoxyazetidine;phenol 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 2,3-dihydro-1,4-benzoxathiin-6-amine;3-ethyl-3-methyl-1-phenoxyazetidine;phenol?
The IUPAC name of 2,3-dihydro-1,4-benzoxathiin-6-amine;3-ethyl-3-methyl-1-phenoxyazetidine;phenol (CID 142138039) is 2,3-dihydro-1,4-benzoxathiin-6-amine;3-ethyl-3-methyl-1-phenoxyazetidine;phenol.
What is the SMILES notation for 2,3-dihydro-1,4-benzoxathiin-6-amine;3-ethyl-3-methyl-1-phenoxyazetidine;phenol?
The canonical SMILES for 2,3-dihydro-1,4-benzoxathiin-6-amine;3-ethyl-3-methyl-1-phenoxyazetidine;phenol is CCC1(C)CN(Oc2ccccc2)C1.Nc1ccc2c(c1)SCCO2.Oc1ccccc1.
What is the InChIKey of 2,3-dihydro-1,4-benzoxathiin-6-amine;3-ethyl-3-methyl-1-phenoxyazetidine;phenol?
The InChIKey is DRWDXYLOSPHBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO.C8H9NOS.C6H6O/c1-3-12(2)9-13(10-12)14-11-7-5-4-6-8-11;9-6-1-2-7-8(5-6)11-4-3-10-7;7-6-4-2-1-3-5-6/h4-8H,3,9-10H2,1-2H3;1-2,5H,3-4,9H2;1-5,7H.
What are the key properties of 2,3-dihydro-1,4-benzoxathiin-6-amine;3-ethyl-3-methyl-1-phenoxyazetidine;phenol?
2,3-dihydro-1,4-benzoxathiin-6-amine;3-ethyl-3-methyl-1-phenoxyazetidine;phenol has a molecular weight of 452.62 g/mol, XLogP of 5.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzoxathiin-6-amine;3-ethyl-3-methyl-1-phenoxyazetidine;phenol is sourced from PubChem (CID 142138039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).