[(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine

C9H11NOS — CID 124675053

IUPAC[(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine
SMILESNC[C@@H]1CSc2ccccc2O1
InChIInChI=1S/C9H11NOS/c10-5-7-6-12-9-4-2-1-3-8(9)11-7/h1-4,7H,5-6,10H2/t7-/m1/s1
InChIKeyBGRLKUXLPVOZME-SSDOTTSWSA-N
MW181.26 g/mol
LogP1.50
Rot. Bonds1

About [(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine

[(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine (PubChem CID 124675053) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is [(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine.

Molecular Properties

Compound Name[(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine
PubChem CID124675053
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC Name[(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine
SMILESNC[C@@H]1CSc2ccccc2O1
InChIInChI=1S/C9H11NOS/c10-5-7-6-12-9-4-2-1-3-8(9)11-7/h1-4,7H,5-6,10H2/t7-/m1/s1
InChIKeyBGRLKUXLPVOZME-SSDOTTSWSA-N
XLogP1.50
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-dihydro-1,4-benzoxathiin-2-ylmethylhydrazine
CID 130591216
[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]methanol;ethane
CID 90894780
2-phenyl-2,3-dihydro-1,4-benzoxathiine
CID 10398900
2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidine-5-carbaldehyde
CID 106601967
2,3-dihydro-1,4-benzodioxin-3-ylmethanamine
CID 15053
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylbutan-1-amine
CID 106601197
9-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)purin-6-amine
CID 54769108
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpentan-1-amine
CID 106601340
potassium 2-[2,3-dihydro-1,4-benzoxathiin-2-ylmethylcarbamoyl(methyl)amino]acetate
CID 138036611
(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
CID 11788638
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4,4,4-trifluorobutan-1-amine
CID 106601203
2-(2,6-dichlorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanone
CID 106600667

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine?
The IUPAC name of [(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine (CID 124675053) is [(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine.
What is the SMILES notation for [(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine?
The canonical SMILES for [(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine is NC[C@@H]1CSc2ccccc2O1.
What is the InChIKey of [(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine?
The InChIKey is BGRLKUXLPVOZME-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H11NOS/c10-5-7-6-12-9-4-2-1-3-8(9)11-7/h1-4,7H,5-6,10H2/t7-/m1/s1.
What are the key properties of [(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine?
[(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine has a molecular weight of 181.26 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine is sourced from PubChem (CID 124675053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).