11-chloro-10-ethoxy-6,11-dihydrobenzo[c][1]benzothiepine

C16H15ClOS — CID 167028027

IUPAC11-chloro-10-ethoxy-6,11-dihydrobenzo[c][1]benzothiepine
SMILESCCOc1cccc2c1C(Cl)c1ccccc1SC2
InChIInChI=1S/C16H15ClOS/c1-2-18-13-8-5-6-11-10-19-14-9-4-3-7-12(14)16(17)15(11)13/h3-9,16H,2,10H2,1H3
InChIKeyGNGSOLFVEJYBJP-UHFFFAOYSA-N
MW290.82 g/mol
LogP5.02
Rot. Bonds2

About 11-chloro-10-ethoxy-6,11-dihydrobenzo[c][1]benzothiepine

11-chloro-10-ethoxy-6,11-dihydrobenzo[c][1]benzothiepine (PubChem CID 167028027) has the molecular formula C16H15ClOS and a molecular weight of 290.82 g/mol. Its IUPAC name is 11-chloro-10-ethoxy-6,11-dihydrobenzo[c][1]benzothiepine.

Molecular Properties

Compound Name11-chloro-10-ethoxy-6,11-dihydrobenzo[c][1]benzothiepine
PubChem CID167028027
Molecular FormulaC16H15ClOS
Molecular Weight290.82 g/mol
Exact Mass290.05
IUPAC Name11-chloro-10-ethoxy-6,11-dihydrobenzo[c][1]benzothiepine
SMILESCCOc1cccc2c1C(Cl)c1ccccc1SC2
InChIInChI=1S/C16H15ClOS/c1-2-18-13-8-5-6-11-10-19-14-9-4-3-7-12(14)16(17)15(11)13/h3-9,16H,2,10H2,1H3
InChIKeyGNGSOLFVEJYBJP-UHFFFAOYSA-N
XLogP5.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.82
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-chloro-10-ethoxy-6,11-dihydrobenzo[c][1]benzothiepine?
The IUPAC name of 11-chloro-10-ethoxy-6,11-dihydrobenzo[c][1]benzothiepine (CID 167028027) is 11-chloro-10-ethoxy-6,11-dihydrobenzo[c][1]benzothiepine.
What is the SMILES notation for 11-chloro-10-ethoxy-6,11-dihydrobenzo[c][1]benzothiepine?
The canonical SMILES for 11-chloro-10-ethoxy-6,11-dihydrobenzo[c][1]benzothiepine is CCOc1cccc2c1C(Cl)c1ccccc1SC2.
What is the InChIKey of 11-chloro-10-ethoxy-6,11-dihydrobenzo[c][1]benzothiepine?
The InChIKey is GNGSOLFVEJYBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClOS/c1-2-18-13-8-5-6-11-10-19-14-9-4-3-7-12(14)16(17)15(11)13/h3-9,16H,2,10H2,1H3.
What are the key properties of 11-chloro-10-ethoxy-6,11-dihydrobenzo[c][1]benzothiepine?
11-chloro-10-ethoxy-6,11-dihydrobenzo[c][1]benzothiepine has a molecular weight of 290.82 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-10-ethoxy-6,11-dihydrobenzo[c][1]benzothiepine is sourced from PubChem (CID 167028027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).