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

C12H16O2S — CID 82886000

IUPAC(5R)-9-ethoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
SMILESCCOc1cccc2c1CSCC[C@H]2O
InChIInChI=1S/C12H16O2S/c1-2-14-12-5-3-4-9-10(12)8-15-7-6-11(9)13/h3-5,11,13H,2,6-8H2,1H3/t11-/m1/s1
InChIKeyPUWCZNVRMXXGHW-LLVKDONJSA-N
MW224.32 g/mol
LogP2.76
Rot. Bonds2

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

(5R)-9-ethoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-ol (PubChem CID 82886000) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is (5R)-9-ethoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-ol.

Molecular Properties

Compound Name(5R)-9-ethoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
PubChem CID82886000
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Name(5R)-9-ethoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
SMILESCCOc1cccc2c1CSCC[C@H]2O
InChIInChI=1S/C12H16O2S/c1-2-14-12-5-3-4-9-10(12)8-15-7-6-11(9)13/h3-5,11,13H,2,6-8H2,1H3/t11-/m1/s1
InChIKeyPUWCZNVRMXXGHW-LLVKDONJSA-N
XLogP2.76
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 52.76
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-ol?
The IUPAC name of (5R)-9-ethoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-ol (CID 82886000) is (5R)-9-ethoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-ol.
What is the SMILES notation for (5R)-9-ethoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
The canonical SMILES for (5R)-9-ethoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-ol is CCOc1cccc2c1CSCC[C@H]2O.
What is the InChIKey of (5R)-9-ethoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
The InChIKey is PUWCZNVRMXXGHW-LLVKDONJSA-N. The full InChI is InChI=1S/C12H16O2S/c1-2-14-12-5-3-4-9-10(12)8-15-7-6-11(9)13/h3-5,11,13H,2,6-8H2,1H3/t11-/m1/s1.
What are the key properties of (5R)-9-ethoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
(5R)-9-ethoxy-1,3,4,5-tetrahydro-2-benzothiepin-5-ol has a molecular weight of 224.32 g/mol, XLogP of 2.76, 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-ol is sourced from PubChem (CID 82886000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).