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

C14H9Cl2FS — CID 21416144

IUPAC5,9-dichloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepine
SMILESFc1ccc2c(c1)C(Cl)Cc1ccc(Cl)cc1S2
InChIInChI=1S/C14H9Cl2FS/c15-9-2-1-8-5-12(16)11-7-10(17)3-4-13(11)18-14(8)6-9/h1-4,6-7,12H,5H2
InChIKeyIBMFPXOXNFCZEY-UHFFFAOYSA-N
MW299.20 g/mol
LogP5.47
Rot. Bonds

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

5,9-dichloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepine (PubChem CID 21416144) has the molecular formula C14H9Cl2FS and a molecular weight of 299.20 g/mol. Its IUPAC name is 5,9-dichloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepine.

Molecular Properties

Compound Name5,9-dichloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepine
PubChem CID21416144
Molecular FormulaC14H9Cl2FS
Molecular Weight299.20 g/mol
Exact Mass297.98
IUPAC Name5,9-dichloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepine
SMILESFc1ccc2c(c1)C(Cl)Cc1ccc(Cl)cc1S2
InChIInChI=1S/C14H9Cl2FS/c15-9-2-1-8-5-12(16)11-7-10(17)3-4-13(11)18-14(8)6-9/h1-4,6-7,12H,5H2
InChIKeyIBMFPXOXNFCZEY-UHFFFAOYSA-N
XLogP5.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.20
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5,9-dichloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepine?
The IUPAC name of 5,9-dichloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepine (CID 21416144) is 5,9-dichloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepine.
What is the SMILES notation for 5,9-dichloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepine?
The canonical SMILES for 5,9-dichloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepine is Fc1ccc2c(c1)C(Cl)Cc1ccc(Cl)cc1S2.
What is the InChIKey of 5,9-dichloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepine?
The InChIKey is IBMFPXOXNFCZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2FS/c15-9-2-1-8-5-12(16)11-7-10(17)3-4-13(11)18-14(8)6-9/h1-4,6-7,12H,5H2.
What are the key properties of 5,9-dichloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepine?
5,9-dichloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepine has a molecular weight of 299.20 g/mol, XLogP of 5.47, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-dichloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepine is sourced from PubChem (CID 21416144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).