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

C14H10ClFS — CID 12517615

IUPAC5-chloro-1-fluoro-5,6-dihydrobenzo[b][1]benzothiepine
SMILESFc1cccc2c1Sc1ccccc1CC2Cl
InChIInChI=1S/C14H10ClFS/c15-11-8-9-4-1-2-7-13(9)17-14-10(11)5-3-6-12(14)16/h1-7,11H,8H2
InChIKeyLVCZJFZWJRJUCH-UHFFFAOYSA-N
MW264.75 g/mol
LogP4.81
Rot. Bonds

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

5-chloro-1-fluoro-5,6-dihydrobenzo[b][1]benzothiepine (PubChem CID 12517615) has the molecular formula C14H10ClFS and a molecular weight of 264.75 g/mol. Its IUPAC name is 5-chloro-1-fluoro-5,6-dihydrobenzo[b][1]benzothiepine.

Molecular Properties

Compound Name5-chloro-1-fluoro-5,6-dihydrobenzo[b][1]benzothiepine
PubChem CID12517615
Molecular FormulaC14H10ClFS
Molecular Weight264.75 g/mol
Exact Mass264.02
IUPAC Name5-chloro-1-fluoro-5,6-dihydrobenzo[b][1]benzothiepine
SMILESFc1cccc2c1Sc1ccccc1CC2Cl
InChIInChI=1S/C14H10ClFS/c15-11-8-9-4-1-2-7-13(9)17-14-10(11)5-3-6-12(14)16/h1-7,11H,8H2
InChIKeyLVCZJFZWJRJUCH-UHFFFAOYSA-N
XLogP4.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.75
LogP ≤ 54.81
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-chloro-1-fluoro-5,6-dihydrobenzo[b][1]benzothiepine?
The IUPAC name of 5-chloro-1-fluoro-5,6-dihydrobenzo[b][1]benzothiepine (CID 12517615) is 5-chloro-1-fluoro-5,6-dihydrobenzo[b][1]benzothiepine.
What is the SMILES notation for 5-chloro-1-fluoro-5,6-dihydrobenzo[b][1]benzothiepine?
The canonical SMILES for 5-chloro-1-fluoro-5,6-dihydrobenzo[b][1]benzothiepine is Fc1cccc2c1Sc1ccccc1CC2Cl.
What is the InChIKey of 5-chloro-1-fluoro-5,6-dihydrobenzo[b][1]benzothiepine?
The InChIKey is LVCZJFZWJRJUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFS/c15-11-8-9-4-1-2-7-13(9)17-14-10(11)5-3-6-12(14)16/h1-7,11H,8H2.
What are the key properties of 5-chloro-1-fluoro-5,6-dihydrobenzo[b][1]benzothiepine?
5-chloro-1-fluoro-5,6-dihydrobenzo[b][1]benzothiepine has a molecular weight of 264.75 g/mol, XLogP of 4.81, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-fluoro-5,6-dihydrobenzo[b][1]benzothiepine is sourced from PubChem (CID 12517615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).