3-chloro-2,9-difluoro-4H-benzo[b][1]benzothiepin-6-one

C14H7ClF2OS — CID 57290826

IUPAC3-chloro-2,9-difluoro-4H-benzo[b][1]benzothiepin-6-one
SMILESO=C1C=C2CC(Cl)=C(F)C=C2Sc2cc(F)ccc21
InChIInChI=1S/C14H7ClF2OS/c15-10-3-7-4-12(18)9-2-1-8(16)5-14(9)19-13(7)6-11(10)17/h1-2,4-6H,3H2
InChIKeyYQYHTEQEVPLXJR-UHFFFAOYSA-N
MW296.73 g/mol
LogP4.75
Rot. Bonds

About 3-chloro-2,9-difluoro-4H-benzo[b][1]benzothiepin-6-one

3-chloro-2,9-difluoro-4H-benzo[b][1]benzothiepin-6-one (PubChem CID 57290826) has the molecular formula C14H7ClF2OS and a molecular weight of 296.73 g/mol. Its IUPAC name is 3-chloro-2,9-difluoro-4H-benzo[b][1]benzothiepin-6-one.

Molecular Properties

Compound Name3-chloro-2,9-difluoro-4H-benzo[b][1]benzothiepin-6-one
PubChem CID57290826
Molecular FormulaC14H7ClF2OS
Molecular Weight296.73 g/mol
Exact Mass295.99
IUPAC Name3-chloro-2,9-difluoro-4H-benzo[b][1]benzothiepin-6-one
SMILESO=C1C=C2CC(Cl)=C(F)C=C2Sc2cc(F)ccc21
InChIInChI=1S/C14H7ClF2OS/c15-10-3-7-4-12(18)9-2-1-8(16)5-14(9)19-13(7)6-11(10)17/h1-2,4-6H,3H2
InChIKeyYQYHTEQEVPLXJR-UHFFFAOYSA-N
XLogP4.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.73
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,9-difluoro-4H-benzo[b][1]benzothiepin-6-one?
The IUPAC name of 3-chloro-2,9-difluoro-4H-benzo[b][1]benzothiepin-6-one (CID 57290826) is 3-chloro-2,9-difluoro-4H-benzo[b][1]benzothiepin-6-one.
What is the SMILES notation for 3-chloro-2,9-difluoro-4H-benzo[b][1]benzothiepin-6-one?
The canonical SMILES for 3-chloro-2,9-difluoro-4H-benzo[b][1]benzothiepin-6-one is O=C1C=C2CC(Cl)=C(F)C=C2Sc2cc(F)ccc21.
What is the InChIKey of 3-chloro-2,9-difluoro-4H-benzo[b][1]benzothiepin-6-one?
The InChIKey is YQYHTEQEVPLXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF2OS/c15-10-3-7-4-12(18)9-2-1-8(16)5-14(9)19-13(7)6-11(10)17/h1-2,4-6H,3H2.
What are the key properties of 3-chloro-2,9-difluoro-4H-benzo[b][1]benzothiepin-6-one?
3-chloro-2,9-difluoro-4H-benzo[b][1]benzothiepin-6-one has a molecular weight of 296.73 g/mol, XLogP of 4.75, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,9-difluoro-4H-benzo[b][1]benzothiepin-6-one is sourced from PubChem (CID 57290826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).