3-chloro-6-ethoxy-5,6-dihydrobenzo[b][1]benzothiepine

C16H15ClOS — CID 11834788

IUPAC3-chloro-6-ethoxy-5,6-dihydrobenzo[b][1]benzothiepine
SMILESCCOC1Cc2cc(Cl)ccc2Sc2ccccc21
InChIInChI=1S/C16H15ClOS/c1-2-18-14-10-11-9-12(17)7-8-15(11)19-16-6-4-3-5-13(14)16/h3-9,14H,2,10H2,1H3
InChIKeyKEJFVNRAXBWVRH-UHFFFAOYSA-N
MW290.81 g/mol
LogP5.12
Rot. Bonds2

About 3-chloro-6-ethoxy-5,6-dihydrobenzo[b][1]benzothiepine

3-chloro-6-ethoxy-5,6-dihydrobenzo[b][1]benzothiepine (PubChem CID 11834788) has the molecular formula C16H15ClOS and a molecular weight of 290.81 g/mol. Its IUPAC name is 3-chloro-6-ethoxy-5,6-dihydrobenzo[b][1]benzothiepine.

Molecular Properties

Compound Name3-chloro-6-ethoxy-5,6-dihydrobenzo[b][1]benzothiepine
PubChem CID11834788
Molecular FormulaC16H15ClOS
Molecular Weight290.81 g/mol
Exact Mass290.05
IUPAC Name3-chloro-6-ethoxy-5,6-dihydrobenzo[b][1]benzothiepine
SMILESCCOC1Cc2cc(Cl)ccc2Sc2ccccc21
InChIInChI=1S/C16H15ClOS/c1-2-18-14-10-11-9-12(17)7-8-15(11)19-16-6-4-3-5-13(14)16/h3-9,14H,2,10H2,1H3
InChIKeyKEJFVNRAXBWVRH-UHFFFAOYSA-N
XLogP5.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.81
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-ethoxy-5,6-dihydrobenzo[b][1]benzothiepine?
The IUPAC name of 3-chloro-6-ethoxy-5,6-dihydrobenzo[b][1]benzothiepine (CID 11834788) is 3-chloro-6-ethoxy-5,6-dihydrobenzo[b][1]benzothiepine.
What is the SMILES notation for 3-chloro-6-ethoxy-5,6-dihydrobenzo[b][1]benzothiepine?
The canonical SMILES for 3-chloro-6-ethoxy-5,6-dihydrobenzo[b][1]benzothiepine is CCOC1Cc2cc(Cl)ccc2Sc2ccccc21.
What is the InChIKey of 3-chloro-6-ethoxy-5,6-dihydrobenzo[b][1]benzothiepine?
The InChIKey is KEJFVNRAXBWVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClOS/c1-2-18-14-10-11-9-12(17)7-8-15(11)19-16-6-4-3-5-13(14)16/h3-9,14H,2,10H2,1H3.
What are the key properties of 3-chloro-6-ethoxy-5,6-dihydrobenzo[b][1]benzothiepine?
3-chloro-6-ethoxy-5,6-dihydrobenzo[b][1]benzothiepine has a molecular weight of 290.81 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-ethoxy-5,6-dihydrobenzo[b][1]benzothiepine is sourced from PubChem (CID 11834788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).