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

C14H10ClFS — CID 90875904

IUPAC3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepine
SMILESFc1ccc2c(c1)Sc1ccc(Cl)cc1CC2
InChIInChI=1S/C14H10ClFS/c15-11-4-6-13-10(7-11)2-1-9-3-5-12(16)8-14(9)17-13/h3-8H,1-2H2
InChIKeyJWBPVRANZCMJPF-UHFFFAOYSA-N
MW264.75 g/mol
LogP4.73
Rot. Bonds

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

3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepine (PubChem CID 90875904) has the molecular formula C14H10ClFS and a molecular weight of 264.75 g/mol. Its IUPAC name is 3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepine.

Molecular Properties

Compound Name3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepine
PubChem CID90875904
Molecular FormulaC14H10ClFS
Molecular Weight264.75 g/mol
Exact Mass264.02
IUPAC Name3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepine
SMILESFc1ccc2c(c1)Sc1ccc(Cl)cc1CC2
InChIInChI=1S/C14H10ClFS/c15-11-4-6-13-10(7-11)2-1-9-3-5-12(16)8-14(9)17-13/h3-8H,1-2H2
InChIKeyJWBPVRANZCMJPF-UHFFFAOYSA-N
XLogP4.73
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 ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepine?
The IUPAC name of 3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepine (CID 90875904) is 3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepine.
What is the SMILES notation for 3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepine?
The canonical SMILES for 3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepine is Fc1ccc2c(c1)Sc1ccc(Cl)cc1CC2.
What is the InChIKey of 3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepine?
The InChIKey is JWBPVRANZCMJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFS/c15-11-4-6-13-10(7-11)2-1-9-3-5-12(16)8-14(9)17-13/h3-8H,1-2H2.
What are the key properties of 3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepine?
3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepine has a molecular weight of 264.75 g/mol, XLogP of 4.73, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepine is sourced from PubChem (CID 90875904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).