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

C15H12ClFOS — CID 12946450

IUPAC5-chloro-9-fluoro-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepine
SMILESCOc1ccc2c(c1)C(Cl)Cc1ccc(F)cc1S2
InChIInChI=1S/C15H12ClFOS/c1-18-11-4-5-14-12(8-11)13(16)6-9-2-3-10(17)7-15(9)19-14/h2-5,7-8,13H,6H2,1H3
InChIKeyDEJVXEXZRYTQCY-UHFFFAOYSA-N
MW294.78 g/mol
LogP4.82
Rot. Bonds1

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

5-chloro-9-fluoro-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepine (PubChem CID 12946450) has the molecular formula C15H12ClFOS and a molecular weight of 294.78 g/mol. Its IUPAC name is 5-chloro-9-fluoro-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepine.

Molecular Properties

Compound Name5-chloro-9-fluoro-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepine
PubChem CID12946450
Molecular FormulaC15H12ClFOS
Molecular Weight294.78 g/mol
Exact Mass294.03
IUPAC Name5-chloro-9-fluoro-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepine
SMILESCOc1ccc2c(c1)C(Cl)Cc1ccc(F)cc1S2
InChIInChI=1S/C15H12ClFOS/c1-18-11-4-5-14-12(8-11)13(16)6-9-2-3-10(17)7-15(9)19-14/h2-5,7-8,13H,6H2,1H3
InChIKeyDEJVXEXZRYTQCY-UHFFFAOYSA-N
XLogP4.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 54.82
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-9-fluoro-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepine?
The IUPAC name of 5-chloro-9-fluoro-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepine (CID 12946450) is 5-chloro-9-fluoro-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepine.
What is the SMILES notation for 5-chloro-9-fluoro-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepine?
The canonical SMILES for 5-chloro-9-fluoro-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepine is COc1ccc2c(c1)C(Cl)Cc1ccc(F)cc1S2.
What is the InChIKey of 5-chloro-9-fluoro-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepine?
The InChIKey is DEJVXEXZRYTQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFOS/c1-18-11-4-5-14-12(8-11)13(16)6-9-2-3-10(17)7-15(9)19-14/h2-5,7-8,13H,6H2,1H3.
What are the key properties of 5-chloro-9-fluoro-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepine?
5-chloro-9-fluoro-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepine has a molecular weight of 294.78 g/mol, XLogP of 4.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-9-fluoro-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepine is sourced from PubChem (CID 12946450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).