1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methylprop-2-yn-1-amine

C12H13NOS — CID 106601563

IUPAC1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methylprop-2-yn-1-amine
SMILESC#CC(NC)C1CSc2ccccc2O1
InChIInChI=1S/C12H13NOS/c1-3-9(13-2)11-8-15-12-7-5-4-6-10(12)14-11/h1,4-7,9,11,13H,8H2,2H3
InChIKeyDCUHYKFGPYJFQI-UHFFFAOYSA-N
MW219.31 g/mol
LogP1.76
Rot. Bonds2

About 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methylprop-2-yn-1-amine

1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methylprop-2-yn-1-amine (PubChem CID 106601563) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methylprop-2-yn-1-amine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methylprop-2-yn-1-amine
PubChem CID106601563
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC Name1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methylprop-2-yn-1-amine
SMILESC#CC(NC)C1CSc2ccccc2O1
InChIInChI=1S/C12H13NOS/c1-3-9(13-2)11-8-15-12-7-5-4-6-10(12)14-11/h1,4-7,9,11,13H,8H2,2H3
InChIKeyDCUHYKFGPYJFQI-UHFFFAOYSA-N
XLogP1.76
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methoxy-N-methylethanamine
CID 106601476
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methyl-1-(4-methylphenyl)methanamine
CID 106601575
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1-(3,5-dimethylcyclohexyl)-N-methylmethanamine
CID 106601595
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N,2-dimethylbutan-1-amine
CID 106601449
1-(2,6-difluorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methylmethanamine
CID 106601524
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methyl-3-phenylpropan-1-amine
CID 106601463
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-propylpent-4-yn-1-amine
CID 106601729
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N,4-dimethylpent-4-en-1-amine
CID 106601538
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methyl-1-(4-methyl-3-pyridinyl)methanamine
CID 106601546
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1-(3,4-dihydro-2H-pyran-5-yl)-N-methylmethanamine
CID 106601570
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methyl-1-pyrazin-2-ylmethanamine
CID 106601582
3-[2,3-dihydro-1,4-benzoxathiin-2-yl(methylamino)methyl]pyridin-2-amine
CID 106601485

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methylprop-2-yn-1-amine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methylprop-2-yn-1-amine (CID 106601563) is 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methylprop-2-yn-1-amine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methylprop-2-yn-1-amine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methylprop-2-yn-1-amine is C#CC(NC)C1CSc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methylprop-2-yn-1-amine?
The InChIKey is DCUHYKFGPYJFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS/c1-3-9(13-2)11-8-15-12-7-5-4-6-10(12)14-11/h1,4-7,9,11,13H,8H2,2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methylprop-2-yn-1-amine?
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methylprop-2-yn-1-amine has a molecular weight of 219.31 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N-methylprop-2-yn-1-amine is sourced from PubChem (CID 106601563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).