2-(3,5-dihydro-2H-1,4-benzoxathiepin-9-yl)ethanamine

C11H15NOS — CID 83834611

IUPAC2-(3,5-dihydro-2H-1,4-benzoxathiepin-9-yl)ethanamine
SMILESNCCc1cccc2c1OCCSC2
InChIInChI=1S/C11H15NOS/c12-5-4-9-2-1-3-10-8-14-7-6-13-11(9)10/h1-3H,4-8,12H2
InChIKeyBDTSDFSODMFEDW-UHFFFAOYSA-N
MW209.31 g/mol
LogP1.81
Rot. Bonds2

About 2-(3,5-dihydro-2H-1,4-benzoxathiepin-9-yl)ethanamine

2-(3,5-dihydro-2H-1,4-benzoxathiepin-9-yl)ethanamine (PubChem CID 83834611) has the molecular formula C11H15NOS and a molecular weight of 209.31 g/mol. Its IUPAC name is 2-(3,5-dihydro-2H-1,4-benzoxathiepin-9-yl)ethanamine.

Molecular Properties

Compound Name2-(3,5-dihydro-2H-1,4-benzoxathiepin-9-yl)ethanamine
PubChem CID83834611
Molecular FormulaC11H15NOS
Molecular Weight209.31 g/mol
Exact Mass209.09
IUPAC Name2-(3,5-dihydro-2H-1,4-benzoxathiepin-9-yl)ethanamine
SMILESNCCc1cccc2c1OCCSC2
InChIInChI=1S/C11H15NOS/c12-5-4-9-2-1-3-10-8-14-7-6-13-11(9)10/h1-3H,4-8,12H2
InChIKeyBDTSDFSODMFEDW-UHFFFAOYSA-N
XLogP1.81
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)ethanamine
CID 83829835
2-(4H-1,3-benzodioxin-8-yl)ethanamine
CID 82409644
(2R)-4-(2,3-dihydro-1-benzofuran-7-yl)butan-2-amine
CID 131577312
7-(2-isocyanoethyl)-2,3-dihydro-1-benzofuran
CID 83481550
3,6,9,12,15,29,41-heptaoxa-32,35,38-trithiaheptacyclo[25.25.1.117,43.02,49.016,21.023,28.042,47]tetrapentaconta-1(52),2(49),16,18,20,23,25,27,42(47),43,45,50-dodecaene
CID 102421971
1-(3,4-dihydro-2H-chromen-8-yl)pentan-3-amine
CID 114746879
3-(2,3-dihydro-1-benzofuran-7-yl)-N-methylpropan-1-amine
CID 114746889
3-(2,3-dihydro-1-benzofuran-7-yl)-N,N-dimethylpropan-1-amine
CID 170866001
7-(3-bromo-4-methylpentyl)-2,3-dihydro-1-benzofuran
CID 114747068
N-[2-(2,3-dihydro-1-benzofuran-7-yl)ethyl]propan-2-amine
CID 114746763
2-[2-(thiolan-3-yl)phenyl]ethanamine
CID 84779898
2-(2,3-dihydro-1-benzofuran-7-yl)-N'-hydroxyethanimidamide
CID 83878008

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxathiepin-9-yl)ethanamine?
The IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxathiepin-9-yl)ethanamine (CID 83834611) is 2-(3,5-dihydro-2H-1,4-benzoxathiepin-9-yl)ethanamine.
What is the SMILES notation for 2-(3,5-dihydro-2H-1,4-benzoxathiepin-9-yl)ethanamine?
The canonical SMILES for 2-(3,5-dihydro-2H-1,4-benzoxathiepin-9-yl)ethanamine is NCCc1cccc2c1OCCSC2.
What is the InChIKey of 2-(3,5-dihydro-2H-1,4-benzoxathiepin-9-yl)ethanamine?
The InChIKey is BDTSDFSODMFEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS/c12-5-4-9-2-1-3-10-8-14-7-6-13-11(9)10/h1-3H,4-8,12H2.
What are the key properties of 2-(3,5-dihydro-2H-1,4-benzoxathiepin-9-yl)ethanamine?
2-(3,5-dihydro-2H-1,4-benzoxathiepin-9-yl)ethanamine has a molecular weight of 209.31 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydro-2H-1,4-benzoxathiepin-9-yl)ethanamine is sourced from PubChem (CID 83834611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).