(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine

C9H11NOS — CID 11788638

IUPAC(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
SMILESN[C@@H]1COc2ccccc2SC1
InChIInChI=1S/C9H11NOS/c10-7-5-11-8-3-1-2-4-9(8)12-6-7/h1-4,7H,5-6,10H2/t7-/m1/s1
InChIKeySRFRZISOGOOCHA-SSDOTTSWSA-N
MW181.26 g/mol
LogP1.50
Rot. Bonds

About (3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine

(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine (PubChem CID 11788638) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is (3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine.

Molecular Properties

Compound Name(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
PubChem CID11788638
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC Name(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
SMILESN[C@@H]1COc2ccccc2SC1
InChIInChI=1S/C9H11NOS/c10-7-5-11-8-3-1-2-4-9(8)12-6-7/h1-4,7H,5-6,10H2/t7-/m1/s1
InChIKeySRFRZISOGOOCHA-SSDOTTSWSA-N
XLogP1.50
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
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

Analyze (3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3,4-dihydro-2H-1,5-benzoxathiepin-3-ol
CID 26385164
N-(oxiran-2-ylmethyl)-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
CID 21055364
3,4-dihydro-2H-chromen-3-amine;2H-thiochromene
CID 66789459
[(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine
CID 124675053
2-phenyl-2,3-dihydro-1,4-benzoxathiine
CID 10398900
2,3-dihydro-1,4-benzoxathiin-2-ylmethylhydrazine
CID 130591216
5-methyl-2,3,4,5-tetrahydro-1-benzoxepin-3-amine
CID 142226246
(3R,5R)-3-amino-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
CID 13446112
(3R)-2,3-dihydro-1-benzofuran-3-amine
CID 40787193
(3S)-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepin-3-amine
CID 124710328
2,5,18,21-tetraoxa-8,15-dithiatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
CID 132837663
(3S)-2,3-dihydro-1-benzofuran-3-amine;hydrochloride
CID 119030525

Frequently Asked Questions

What is the IUPAC name of (3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine?
The IUPAC name of (3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine (CID 11788638) is (3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine.
What is the SMILES notation for (3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine?
The canonical SMILES for (3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine is N[C@@H]1COc2ccccc2SC1.
What is the InChIKey of (3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine?
The InChIKey is SRFRZISOGOOCHA-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H11NOS/c10-7-5-11-8-3-1-2-4-9(8)12-6-7/h1-4,7H,5-6,10H2/t7-/m1/s1.
What are the key properties of (3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine?
(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine has a molecular weight of 181.26 g/mol, XLogP of 1.50, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine is sourced from PubChem (CID 11788638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).