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

C14H10ClFS — CID 12687119

IUPAC7-chloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepine
SMILESFc1ccc2c(c1)CCc1c(Cl)cccc1S2
InChIInChI=1S/C14H10ClFS/c15-12-2-1-3-14-11(12)6-4-9-8-10(16)5-7-13(9)17-14/h1-3,5,7-8H,4,6H2
InChIKeyQXOSQBMIXPFBEZ-UHFFFAOYSA-N
MW264.75 g/mol
LogP4.73
Rot. Bonds

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

7-chloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepine (PubChem CID 12687119) has the molecular formula C14H10ClFS and a molecular weight of 264.75 g/mol. Its IUPAC name is 7-chloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepine.

Molecular Properties

Compound Name7-chloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepine
PubChem CID12687119
Molecular FormulaC14H10ClFS
Molecular Weight264.75 g/mol
Exact Mass264.02
IUPAC Name7-chloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepine
SMILESFc1ccc2c(c1)CCc1c(Cl)cccc1S2
InChIInChI=1S/C14H10ClFS/c15-12-2-1-3-14-11(12)6-4-9-8-10(16)5-7-13(9)17-14/h1-3,5,7-8H,4,6H2
InChIKeyQXOSQBMIXPFBEZ-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 7-chloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepine?
The IUPAC name of 7-chloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepine (CID 12687119) is 7-chloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepine.
What is the SMILES notation for 7-chloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepine?
The canonical SMILES for 7-chloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepine is Fc1ccc2c(c1)CCc1c(Cl)cccc1S2.
What is the InChIKey of 7-chloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepine?
The InChIKey is QXOSQBMIXPFBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFS/c15-12-2-1-3-14-11(12)6-4-9-8-10(16)5-7-13(9)17-14/h1-3,5,7-8H,4,6H2.
What are the key properties of 7-chloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepine?
7-chloro-3-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 7-chloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepine is sourced from PubChem (CID 12687119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).