2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)ethanol

C16H16OS — CID 19261321

IUPAC2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)ethanol
SMILESOCCC1c2ccccc2CSc2ccccc21
InChIInChI=1S/C16H16OS/c17-10-9-14-13-6-2-1-5-12(13)11-18-16-8-4-3-7-15(14)16/h1-8,14,17H,9-11H2
InChIKeyTXYMBOJWIVEFAH-UHFFFAOYSA-N
MW256.37 g/mol
LogP3.81
Rot. Bonds2

About 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)ethanol

2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)ethanol (PubChem CID 19261321) has the molecular formula C16H16OS and a molecular weight of 256.37 g/mol. Its IUPAC name is 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)ethanol.

Molecular Properties

Compound Name2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)ethanol
PubChem CID19261321
Molecular FormulaC16H16OS
Molecular Weight256.37 g/mol
Exact Mass256.09
IUPAC Name2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)ethanol
SMILESOCCC1c2ccccc2CSc2ccccc21
InChIInChI=1S/C16H16OS/c17-10-9-14-13-6-2-1-5-12(13)11-18-16-8-4-3-7-15(14)16/h1-8,14,17H,9-11H2
InChIKeyTXYMBOJWIVEFAH-UHFFFAOYSA-N
XLogP3.81
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)ethanol?
The IUPAC name of 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)ethanol (CID 19261321) is 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)ethanol.
What is the SMILES notation for 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)ethanol?
The canonical SMILES for 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)ethanol is OCCC1c2ccccc2CSc2ccccc21.
What is the InChIKey of 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)ethanol?
The InChIKey is TXYMBOJWIVEFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16OS/c17-10-9-14-13-6-2-1-5-12(13)11-18-16-8-4-3-7-15(14)16/h1-8,14,17H,9-11H2.
What are the key properties of 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)ethanol?
2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)ethanol has a molecular weight of 256.37 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)ethanol is sourced from PubChem (CID 19261321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).