6-chloro-1-fluorobenzo[b][1,4]benzothiazepine

C13H7ClFNS — CID 10515713

IUPAC6-chloro-1-fluorobenzo[b][1,4]benzothiazepine
SMILESFc1cccc2c1Sc1ccccc1C(Cl)=N2
InChIInChI=1S/C13H7ClFNS/c14-13-8-4-1-2-7-11(8)17-12-9(15)5-3-6-10(12)16-13/h1-7H
InChIKeyOKUPUVDMBMTEED-UHFFFAOYSA-N
MW263.72 g/mol
LogP4.61
Rot. Bonds

About 6-chloro-1-fluorobenzo[b][1,4]benzothiazepine

6-chloro-1-fluorobenzo[b][1,4]benzothiazepine (PubChem CID 10515713) has the molecular formula C13H7ClFNS and a molecular weight of 263.72 g/mol. Its IUPAC name is 6-chloro-1-fluorobenzo[b][1,4]benzothiazepine.

Molecular Properties

Compound Name6-chloro-1-fluorobenzo[b][1,4]benzothiazepine
PubChem CID10515713
Molecular FormulaC13H7ClFNS
Molecular Weight263.72 g/mol
Exact Mass263.00
IUPAC Name6-chloro-1-fluorobenzo[b][1,4]benzothiazepine
SMILESFc1cccc2c1Sc1ccccc1C(Cl)=N2
InChIInChI=1S/C13H7ClFNS/c14-13-8-4-1-2-7-11(8)17-12-9(15)5-3-6-10(12)16-13/h1-7H
InChIKeyOKUPUVDMBMTEED-UHFFFAOYSA-N
XLogP4.61
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.72
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-fluorobenzo[b][1,4]benzothiazepine?
The IUPAC name of 6-chloro-1-fluorobenzo[b][1,4]benzothiazepine (CID 10515713) is 6-chloro-1-fluorobenzo[b][1,4]benzothiazepine.
What is the SMILES notation for 6-chloro-1-fluorobenzo[b][1,4]benzothiazepine?
The canonical SMILES for 6-chloro-1-fluorobenzo[b][1,4]benzothiazepine is Fc1cccc2c1Sc1ccccc1C(Cl)=N2.
What is the InChIKey of 6-chloro-1-fluorobenzo[b][1,4]benzothiazepine?
The InChIKey is OKUPUVDMBMTEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClFNS/c14-13-8-4-1-2-7-11(8)17-12-9(15)5-3-6-10(12)16-13/h1-7H.
What are the key properties of 6-chloro-1-fluorobenzo[b][1,4]benzothiazepine?
6-chloro-1-fluorobenzo[b][1,4]benzothiazepine has a molecular weight of 263.72 g/mol, XLogP of 4.61, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-fluorobenzo[b][1,4]benzothiazepine is sourced from PubChem (CID 10515713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).