(5R)-9-ethoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-amine

C12H17NOS — CID 82889819

IUPAC(5R)-9-ethoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCCOc1cccc2c1CSCC[C@H]2N
InChIInChI=1S/C12H17NOS/c1-2-14-12-5-3-4-9-10(12)8-15-7-6-11(9)13/h3-5,11H,2,6-8,13H2,1H3/t11-/m1/s1
InChIKeyYXDBHEQRVOFRSD-LLVKDONJSA-N
MW223.34 g/mol
LogP2.72
Rot. Bonds2

About (5R)-9-ethoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-amine

(5R)-9-ethoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (PubChem CID 82889819) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is (5R)-9-ethoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.

Molecular Properties

Compound Name(5R)-9-ethoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
PubChem CID82889819
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name(5R)-9-ethoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCCOc1cccc2c1CSCC[C@H]2N
InChIInChI=1S/C12H17NOS/c1-2-14-12-5-3-4-9-10(12)8-15-7-6-11(9)13/h3-5,11H,2,6-8,13H2,1H3/t11-/m1/s1
InChIKeyYXDBHEQRVOFRSD-LLVKDONJSA-N
XLogP2.72
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R)-9-ethoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The IUPAC name of (5R)-9-ethoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (CID 82889819) is (5R)-9-ethoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.
What is the SMILES notation for (5R)-9-ethoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The canonical SMILES for (5R)-9-ethoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is CCOc1cccc2c1CSCC[C@H]2N.
What is the InChIKey of (5R)-9-ethoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The InChIKey is YXDBHEQRVOFRSD-LLVKDONJSA-N. The full InChI is InChI=1S/C12H17NOS/c1-2-14-12-5-3-4-9-10(12)8-15-7-6-11(9)13/h3-5,11H,2,6-8,13H2,1H3/t11-/m1/s1.
What are the key properties of (5R)-9-ethoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
(5R)-9-ethoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-amine has a molecular weight of 223.34 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-9-ethoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is sourced from PubChem (CID 82889819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).