8-chloro-4-fluoro-6,11-dihydrobenzo[c][1]benzothiepine

C14H10ClFS — CID 134385609

IUPAC8-chloro-4-fluoro-6,11-dihydrobenzo[c][1]benzothiepine
SMILESFc1cccc2c1SCc1cc(Cl)ccc1C2
InChIInChI=1S/C14H10ClFS/c15-12-5-4-9-6-10-2-1-3-13(16)14(10)17-8-11(9)7-12/h1-5,7H,6,8H2
InChIKeyKABBXWMZLALAQF-UHFFFAOYSA-N
MW264.75 g/mol
LogP4.68
Rot. Bonds

About 8-chloro-4-fluoro-6,11-dihydrobenzo[c][1]benzothiepine

8-chloro-4-fluoro-6,11-dihydrobenzo[c][1]benzothiepine (PubChem CID 134385609) has the molecular formula C14H10ClFS and a molecular weight of 264.75 g/mol. Its IUPAC name is 8-chloro-4-fluoro-6,11-dihydrobenzo[c][1]benzothiepine.

Molecular Properties

Compound Name8-chloro-4-fluoro-6,11-dihydrobenzo[c][1]benzothiepine
PubChem CID134385609
Molecular FormulaC14H10ClFS
Molecular Weight264.75 g/mol
Exact Mass264.02
IUPAC Name8-chloro-4-fluoro-6,11-dihydrobenzo[c][1]benzothiepine
SMILESFc1cccc2c1SCc1cc(Cl)ccc1C2
InChIInChI=1S/C14H10ClFS/c15-12-5-4-9-6-10-2-1-3-13(16)14(10)17-8-11(9)7-12/h1-5,7H,6,8H2
InChIKeyKABBXWMZLALAQF-UHFFFAOYSA-N
XLogP4.68
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 ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-fluoro-6,11-dihydrobenzo[c][1]benzothiepine?
The IUPAC name of 8-chloro-4-fluoro-6,11-dihydrobenzo[c][1]benzothiepine (CID 134385609) is 8-chloro-4-fluoro-6,11-dihydrobenzo[c][1]benzothiepine.
What is the SMILES notation for 8-chloro-4-fluoro-6,11-dihydrobenzo[c][1]benzothiepine?
The canonical SMILES for 8-chloro-4-fluoro-6,11-dihydrobenzo[c][1]benzothiepine is Fc1cccc2c1SCc1cc(Cl)ccc1C2.
What is the InChIKey of 8-chloro-4-fluoro-6,11-dihydrobenzo[c][1]benzothiepine?
The InChIKey is KABBXWMZLALAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFS/c15-12-5-4-9-6-10-2-1-3-13(16)14(10)17-8-11(9)7-12/h1-5,7H,6,8H2.
What are the key properties of 8-chloro-4-fluoro-6,11-dihydrobenzo[c][1]benzothiepine?
8-chloro-4-fluoro-6,11-dihydrobenzo[c][1]benzothiepine has a molecular weight of 264.75 g/mol, XLogP of 4.68, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-fluoro-6,11-dihydrobenzo[c][1]benzothiepine is sourced from PubChem (CID 134385609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).