3-(2-amino-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl)-2-methylpropane-1-sulfonic acid;2-methylphenol

C20H27NO5S2 — CID 174429578

IUPAC3-(2-amino-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl)-2-methylpropane-1-sulfonic acid;2-methylphenol
SMILESCC(CC1CSc2ccccc2OC1N)CS(=O)(=O)O.Cc1ccccc1O
InChIInChI=1S/C13H19NO4S2.C7H8O/c1-9(8-20(15,16)17)6-10-7-19-12-5-3-2-4-11(12)18-13(10)14;1-6-4-2-3-5-7(6)8/h2-5,9-10,13H,6-8,14H2,1H3,(H,15,16,17);2-5,8H,1H3
InChIKeyAAFVUIAFKRNZBG-UHFFFAOYSA-N
MW425.57 g/mol
LogP3.69
Rot. Bonds4

About 3-(2-amino-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl)-2-methylpropane-1-sulfonic acid;2-methylphenol

3-(2-amino-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl)-2-methylpropane-1-sulfonic acid;2-methylphenol (PubChem CID 174429578) has the molecular formula C20H27NO5S2 and a molecular weight of 425.57 g/mol. Its IUPAC name is 3-(2-amino-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl)-2-methylpropane-1-sulfonic acid;2-methylphenol.

Molecular Properties

Compound Name3-(2-amino-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl)-2-methylpropane-1-sulfonic acid;2-methylphenol
PubChem CID174429578
Molecular FormulaC20H27NO5S2
Molecular Weight425.57 g/mol
Exact Mass425.13
IUPAC Name3-(2-amino-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl)-2-methylpropane-1-sulfonic acid;2-methylphenol
SMILESCC(CC1CSc2ccccc2OC1N)CS(=O)(=O)O.Cc1ccccc1O
InChIInChI=1S/C13H19NO4S2.C7H8O/c1-9(8-20(15,16)17)6-10-7-19-12-5-3-2-4-11(12)18-13(10)14;1-6-4-2-3-5-7(6)8/h2-5,9-10,13H,6-8,14H2,1H3,(H,15,16,17);2-5,8H,1H3
InChIKeyAAFVUIAFKRNZBG-UHFFFAOYSA-N
XLogP3.69
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-(2-amino-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl)-2-methylpropane-1-sulfonic acid;2-methylphenol 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 3-(2-amino-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl)-2-methylpropane-1-sulfonic acid;2-methylphenol?
The IUPAC name of 3-(2-amino-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl)-2-methylpropane-1-sulfonic acid;2-methylphenol (CID 174429578) is 3-(2-amino-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl)-2-methylpropane-1-sulfonic acid;2-methylphenol.
What is the SMILES notation for 3-(2-amino-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl)-2-methylpropane-1-sulfonic acid;2-methylphenol?
The canonical SMILES for 3-(2-amino-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl)-2-methylpropane-1-sulfonic acid;2-methylphenol is CC(CC1CSc2ccccc2OC1N)CS(=O)(=O)O.Cc1ccccc1O.
What is the InChIKey of 3-(2-amino-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl)-2-methylpropane-1-sulfonic acid;2-methylphenol?
The InChIKey is AAFVUIAFKRNZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S2.C7H8O/c1-9(8-20(15,16)17)6-10-7-19-12-5-3-2-4-11(12)18-13(10)14;1-6-4-2-3-5-7(6)8/h2-5,9-10,13H,6-8,14H2,1H3,(H,15,16,17);2-5,8H,1H3.
What are the key properties of 3-(2-amino-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl)-2-methylpropane-1-sulfonic acid;2-methylphenol?
3-(2-amino-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl)-2-methylpropane-1-sulfonic acid;2-methylphenol has a molecular weight of 425.57 g/mol, XLogP of 3.69, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl)-2-methylpropane-1-sulfonic acid;2-methylphenol is sourced from PubChem (CID 174429578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).