5,7-dichloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepine

C14H9Cl2FS — CID 12687117

IUPAC5,7-dichloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepine
SMILESFc1ccc2c(c1)C(Cl)Cc1c(Cl)cccc1S2
InChIInChI=1S/C14H9Cl2FS/c15-11-2-1-3-13-10(11)7-12(16)9-6-8(17)4-5-14(9)18-13/h1-6,12H,7H2
InChIKeyULMMHQRNYPSQLJ-UHFFFAOYSA-N
MW299.20 g/mol
LogP5.47
Rot. Bonds

About 5,7-dichloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepine

5,7-dichloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepine (PubChem CID 12687117) has the molecular formula C14H9Cl2FS and a molecular weight of 299.20 g/mol. Its IUPAC name is 5,7-dichloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepine.

Molecular Properties

Compound Name5,7-dichloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepine
PubChem CID12687117
Molecular FormulaC14H9Cl2FS
Molecular Weight299.20 g/mol
Exact Mass297.98
IUPAC Name5,7-dichloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepine
SMILESFc1ccc2c(c1)C(Cl)Cc1c(Cl)cccc1S2
InChIInChI=1S/C14H9Cl2FS/c15-11-2-1-3-13-10(11)7-12(16)9-6-8(17)4-5-14(9)18-13/h1-6,12H,7H2
InChIKeyULMMHQRNYPSQLJ-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 5,7-dichloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepine?
The IUPAC name of 5,7-dichloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepine (CID 12687117) is 5,7-dichloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepine.
What is the SMILES notation for 5,7-dichloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepine?
The canonical SMILES for 5,7-dichloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepine is Fc1ccc2c(c1)C(Cl)Cc1c(Cl)cccc1S2.
What is the InChIKey of 5,7-dichloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepine?
The InChIKey is ULMMHQRNYPSQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2FS/c15-11-2-1-3-13-10(11)7-12(16)9-6-8(17)4-5-14(9)18-13/h1-6,12H,7H2.
What are the key properties of 5,7-dichloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepine?
5,7-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 5,7-dichloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepine is sourced from PubChem (CID 12687117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).