5-chloro-3-ethylsulfanyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepine

C16H14ClFS2 — CID 12946452

IUPAC5-chloro-3-ethylsulfanyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepine
SMILESCCSc1ccc2c(c1)C(Cl)Cc1ccc(F)cc1S2
InChIInChI=1S/C16H14ClFS2/c1-2-19-12-5-6-15-13(9-12)14(17)7-10-3-4-11(18)8-16(10)20-15/h3-6,8-9,14H,2,7H2,1H3
InChIKeyHDSFMZUFWZQXQM-UHFFFAOYSA-N
MW324.87 g/mol
LogP5.92
Rot. Bonds2

About 5-chloro-3-ethylsulfanyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepine

5-chloro-3-ethylsulfanyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepine (PubChem CID 12946452) has the molecular formula C16H14ClFS2 and a molecular weight of 324.87 g/mol. Its IUPAC name is 5-chloro-3-ethylsulfanyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepine.

Molecular Properties

Compound Name5-chloro-3-ethylsulfanyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepine
PubChem CID12946452
Molecular FormulaC16H14ClFS2
Molecular Weight324.87 g/mol
Exact Mass324.02
IUPAC Name5-chloro-3-ethylsulfanyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepine
SMILESCCSc1ccc2c(c1)C(Cl)Cc1ccc(F)cc1S2
InChIInChI=1S/C16H14ClFS2/c1-2-19-12-5-6-15-13(9-12)14(17)7-10-3-4-11(18)8-16(10)20-15/h3-6,8-9,14H,2,7H2,1H3
InChIKeyHDSFMZUFWZQXQM-UHFFFAOYSA-N
XLogP5.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.87
LogP ≤ 55.92
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 5-chloro-3-ethylsulfanyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepine?
The IUPAC name of 5-chloro-3-ethylsulfanyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepine (CID 12946452) is 5-chloro-3-ethylsulfanyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepine.
What is the SMILES notation for 5-chloro-3-ethylsulfanyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepine?
The canonical SMILES for 5-chloro-3-ethylsulfanyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepine is CCSc1ccc2c(c1)C(Cl)Cc1ccc(F)cc1S2.
What is the InChIKey of 5-chloro-3-ethylsulfanyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepine?
The InChIKey is HDSFMZUFWZQXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFS2/c1-2-19-12-5-6-15-13(9-12)14(17)7-10-3-4-11(18)8-16(10)20-15/h3-6,8-9,14H,2,7H2,1H3.
What are the key properties of 5-chloro-3-ethylsulfanyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepine?
5-chloro-3-ethylsulfanyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepine has a molecular weight of 324.87 g/mol, XLogP of 5.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-ethylsulfanyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepine is sourced from PubChem (CID 12946452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).