2-fluoro-6H-benzo[b][1]benzothiepin-5-one

C14H9FOS — CID 12624148

IUPAC2-fluoro-6H-benzo[b][1]benzothiepin-5-one
SMILESO=C1Cc2ccccc2Sc2cc(F)ccc21
InChIInChI=1S/C14H9FOS/c15-10-5-6-11-12(16)7-9-3-1-2-4-13(9)17-14(11)8-10/h1-6,8H,7H2
InChIKeyLKRABWISGIGEQQ-UHFFFAOYSA-N
MW244.29 g/mol
LogP3.72
Rot. Bonds

About 2-fluoro-6H-benzo[b][1]benzothiepin-5-one

2-fluoro-6H-benzo[b][1]benzothiepin-5-one (PubChem CID 12624148) has the molecular formula C14H9FOS and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-fluoro-6H-benzo[b][1]benzothiepin-5-one.

Molecular Properties

Compound Name2-fluoro-6H-benzo[b][1]benzothiepin-5-one
PubChem CID12624148
Molecular FormulaC14H9FOS
Molecular Weight244.29 g/mol
Exact Mass244.04
IUPAC Name2-fluoro-6H-benzo[b][1]benzothiepin-5-one
SMILESO=C1Cc2ccccc2Sc2cc(F)ccc21
InChIInChI=1S/C14H9FOS/c15-10-5-6-11-12(16)7-9-3-1-2-4-13(9)17-14(11)8-10/h1-6,8H,7H2
InChIKeyLKRABWISGIGEQQ-UHFFFAOYSA-N
XLogP3.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Thioxanthone
CID 10295
Methanone, (4-((4-methylphenyl)thio)phenyl)phenyl-
CID 174341
1-(4-(Phenylthio)phenyl)ethan-1-one
CID 66287
2-Phenyl-4H-1-benzothiopyran-4-one
CID 69914
Thioxanthen-9-one 10,10-dioxide
CID 220255
1-[4-(Phenylsulfinyl)phenyl]-1-ethanone
CID 1487167
Thioindigo
CID 3033973
S-(4-Methylphenyl) benzenecarbothioate
CID 25207
Benzenecarbothioic acid, S-phenyl ester
CID 97117
Thiochroman-4-one
CID 19048
4H-1-Benzothiopyran-4-one
CID 95225
4-Isopropylthioxanthone
CID 158403

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6H-benzo[b][1]benzothiepin-5-one?
The IUPAC name of 2-fluoro-6H-benzo[b][1]benzothiepin-5-one (CID 12624148) is 2-fluoro-6H-benzo[b][1]benzothiepin-5-one.
What is the SMILES notation for 2-fluoro-6H-benzo[b][1]benzothiepin-5-one?
The canonical SMILES for 2-fluoro-6H-benzo[b][1]benzothiepin-5-one is O=C1Cc2ccccc2Sc2cc(F)ccc21.
What is the InChIKey of 2-fluoro-6H-benzo[b][1]benzothiepin-5-one?
The InChIKey is LKRABWISGIGEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FOS/c15-10-5-6-11-12(16)7-9-3-1-2-4-13(9)17-14(11)8-10/h1-6,8H,7H2.
What are the key properties of 2-fluoro-6H-benzo[b][1]benzothiepin-5-one?
2-fluoro-6H-benzo[b][1]benzothiepin-5-one has a molecular weight of 244.29 g/mol, XLogP of 3.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6H-benzo[b][1]benzothiepin-5-one is sourced from PubChem (CID 12624148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).