9-(fluoromethyl)-6-methyl-6H-benzo[c][1]benzothiepin-11-one

C16H13FOS — CID 66595039

IUPAC9-(fluoromethyl)-6-methyl-6H-benzo[c][1]benzothiepin-11-one
SMILESCC1Sc2ccccc2C(=O)c2cc(CF)ccc21
InChIInChI=1S/C16H13FOS/c1-10-12-7-6-11(9-17)8-14(12)16(18)13-4-2-3-5-15(13)19-10/h2-8,10H,9H2,1H3
InChIKeySZSWTDHKLGXXGU-UHFFFAOYSA-N
MW272.34 g/mol
LogP4.55
Rot. Bonds1

About 9-(fluoromethyl)-6-methyl-6H-benzo[c][1]benzothiepin-11-one

9-(fluoromethyl)-6-methyl-6H-benzo[c][1]benzothiepin-11-one (PubChem CID 66595039) has the molecular formula C16H13FOS and a molecular weight of 272.34 g/mol. Its IUPAC name is 9-(fluoromethyl)-6-methyl-6H-benzo[c][1]benzothiepin-11-one.

Molecular Properties

Compound Name9-(fluoromethyl)-6-methyl-6H-benzo[c][1]benzothiepin-11-one
PubChem CID66595039
Molecular FormulaC16H13FOS
Molecular Weight272.34 g/mol
Exact Mass272.07
IUPAC Name9-(fluoromethyl)-6-methyl-6H-benzo[c][1]benzothiepin-11-one
SMILESCC1Sc2ccccc2C(=O)c2cc(CF)ccc21
InChIInChI=1S/C16H13FOS/c1-10-12-7-6-11(9-17)8-14(12)16(18)13-4-2-3-5-15(13)19-10/h2-8,10H,9H2,1H3
InChIKeySZSWTDHKLGXXGU-UHFFFAOYSA-N
XLogP4.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-(fluoromethyl)-6-methyl-6H-benzo[c][1]benzothiepin-11-one?
The IUPAC name of 9-(fluoromethyl)-6-methyl-6H-benzo[c][1]benzothiepin-11-one (CID 66595039) is 9-(fluoromethyl)-6-methyl-6H-benzo[c][1]benzothiepin-11-one.
What is the SMILES notation for 9-(fluoromethyl)-6-methyl-6H-benzo[c][1]benzothiepin-11-one?
The canonical SMILES for 9-(fluoromethyl)-6-methyl-6H-benzo[c][1]benzothiepin-11-one is CC1Sc2ccccc2C(=O)c2cc(CF)ccc21.
What is the InChIKey of 9-(fluoromethyl)-6-methyl-6H-benzo[c][1]benzothiepin-11-one?
The InChIKey is SZSWTDHKLGXXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FOS/c1-10-12-7-6-11(9-17)8-14(12)16(18)13-4-2-3-5-15(13)19-10/h2-8,10H,9H2,1H3.
What are the key properties of 9-(fluoromethyl)-6-methyl-6H-benzo[c][1]benzothiepin-11-one?
9-(fluoromethyl)-6-methyl-6H-benzo[c][1]benzothiepin-11-one has a molecular weight of 272.34 g/mol, XLogP of 4.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(fluoromethyl)-6-methyl-6H-benzo[c][1]benzothiepin-11-one is sourced from PubChem (CID 66595039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).