2-(2-methylphenyl)-3,4-dihydro-5,1,2-benzoxathiazepin-8-amine

C15H16N2OS — CID 166753409

IUPAC2-(2-methylphenyl)-3,4-dihydro-5,1,2-benzoxathiazepin-8-amine
SMILESCc1ccccc1N1CCOc2ccc(N)cc2S1
InChIInChI=1S/C15H16N2OS/c1-11-4-2-3-5-13(11)17-8-9-18-14-7-6-12(16)10-15(14)19-17/h2-7,10H,8-9,16H2,1H3
InChIKeyXGEAIDSULYOTJE-UHFFFAOYSA-N
MW272.37 g/mol
LogP3.48
Rot. Bonds1

About 2-(2-methylphenyl)-3,4-dihydro-5,1,2-benzoxathiazepin-8-amine

2-(2-methylphenyl)-3,4-dihydro-5,1,2-benzoxathiazepin-8-amine (PubChem CID 166753409) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-(2-methylphenyl)-3,4-dihydro-5,1,2-benzoxathiazepin-8-amine.

Molecular Properties

Compound Name2-(2-methylphenyl)-3,4-dihydro-5,1,2-benzoxathiazepin-8-amine
PubChem CID166753409
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name2-(2-methylphenyl)-3,4-dihydro-5,1,2-benzoxathiazepin-8-amine
SMILESCc1ccccc1N1CCOc2ccc(N)cc2S1
InChIInChI=1S/C15H16N2OS/c1-11-4-2-3-5-13(11)17-8-9-18-14-7-6-12(16)10-15(14)19-17/h2-7,10H,8-9,16H2,1H3
InChIKeyXGEAIDSULYOTJE-UHFFFAOYSA-N
XLogP3.48
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-3,4-dihydro-5,1,2-benzoxathiazepin-8-amine?
The IUPAC name of 2-(2-methylphenyl)-3,4-dihydro-5,1,2-benzoxathiazepin-8-amine (CID 166753409) is 2-(2-methylphenyl)-3,4-dihydro-5,1,2-benzoxathiazepin-8-amine.
What is the SMILES notation for 2-(2-methylphenyl)-3,4-dihydro-5,1,2-benzoxathiazepin-8-amine?
The canonical SMILES for 2-(2-methylphenyl)-3,4-dihydro-5,1,2-benzoxathiazepin-8-amine is Cc1ccccc1N1CCOc2ccc(N)cc2S1.
What is the InChIKey of 2-(2-methylphenyl)-3,4-dihydro-5,1,2-benzoxathiazepin-8-amine?
The InChIKey is XGEAIDSULYOTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-11-4-2-3-5-13(11)17-8-9-18-14-7-6-12(16)10-15(14)19-17/h2-7,10H,8-9,16H2,1H3.
What are the key properties of 2-(2-methylphenyl)-3,4-dihydro-5,1,2-benzoxathiazepin-8-amine?
2-(2-methylphenyl)-3,4-dihydro-5,1,2-benzoxathiazepin-8-amine has a molecular weight of 272.37 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-3,4-dihydro-5,1,2-benzoxathiazepin-8-amine is sourced from PubChem (CID 166753409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).