2-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)ethanol

C12H17NOS — CID 118740648

IUPAC2-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)ethanol
SMILESOCCNC1CSCCc2ccccc21
InChIInChI=1S/C12H17NOS/c14-7-6-13-12-9-15-8-5-10-3-1-2-4-11(10)12/h1-4,12-14H,5-9H2
InChIKeyJCSAEKCMOQQYNG-UHFFFAOYSA-N
MW223.34 g/mol
LogP1.60
Rot. Bonds3

About 2-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)ethanol

2-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)ethanol (PubChem CID 118740648) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 2-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)ethanol.

Molecular Properties

Compound Name2-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)ethanol
PubChem CID118740648
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name2-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)ethanol
SMILESOCCNC1CSCCc2ccccc21
InChIInChI=1S/C12H17NOS/c14-7-6-13-12-9-15-8-5-10-3-1-2-4-11(10)12/h1-4,12-14H,5-9H2
InChIKeyJCSAEKCMOQQYNG-UHFFFAOYSA-N
XLogP1.60
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)ethanol?
The IUPAC name of 2-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)ethanol (CID 118740648) is 2-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)ethanol.
What is the SMILES notation for 2-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)ethanol?
The canonical SMILES for 2-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)ethanol is OCCNC1CSCCc2ccccc21.
What is the InChIKey of 2-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)ethanol?
The InChIKey is JCSAEKCMOQQYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c14-7-6-13-12-9-15-8-5-10-3-1-2-4-11(10)12/h1-4,12-14H,5-9H2.
What are the key properties of 2-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)ethanol?
2-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)ethanol has a molecular weight of 223.34 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4,5-tetrahydro-3-benzothiepin-5-ylamino)ethanol is sourced from PubChem (CID 118740648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).