3-chloro-2-(trifluoromethyl)-4H-benzo[b][1]benzothiepin-6-one

C15H8ClF3OS — CID 54263144

IUPAC3-chloro-2-(trifluoromethyl)-4H-benzo[b][1]benzothiepin-6-one
SMILESO=C1C=C2CC(Cl)=C(C(F)(F)F)C=C2Sc2ccccc21
InChIInChI=1S/C15H8ClF3OS/c16-11-5-8-6-12(20)9-3-1-2-4-13(9)21-14(8)7-10(11)15(17,18)19/h1-4,6-7H,5H2
InChIKeyREXKVOPSGYWLRI-UHFFFAOYSA-N
MW328.74 g/mol
LogP5.24
Rot. Bonds

About 3-chloro-2-(trifluoromethyl)-4H-benzo[b][1]benzothiepin-6-one

3-chloro-2-(trifluoromethyl)-4H-benzo[b][1]benzothiepin-6-one (PubChem CID 54263144) has the molecular formula C15H8ClF3OS and a molecular weight of 328.74 g/mol. Its IUPAC name is 3-chloro-2-(trifluoromethyl)-4H-benzo[b][1]benzothiepin-6-one.

Molecular Properties

Compound Name3-chloro-2-(trifluoromethyl)-4H-benzo[b][1]benzothiepin-6-one
PubChem CID54263144
Molecular FormulaC15H8ClF3OS
Molecular Weight328.74 g/mol
Exact Mass327.99
IUPAC Name3-chloro-2-(trifluoromethyl)-4H-benzo[b][1]benzothiepin-6-one
SMILESO=C1C=C2CC(Cl)=C(C(F)(F)F)C=C2Sc2ccccc21
InChIInChI=1S/C15H8ClF3OS/c16-11-5-8-6-12(20)9-3-1-2-4-13(9)21-14(8)7-10(11)15(17,18)19/h1-4,6-7H,5H2
InChIKeyREXKVOPSGYWLRI-UHFFFAOYSA-N
XLogP5.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.74
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(trifluoromethyl)-4H-benzo[b][1]benzothiepin-6-one?
The IUPAC name of 3-chloro-2-(trifluoromethyl)-4H-benzo[b][1]benzothiepin-6-one (CID 54263144) is 3-chloro-2-(trifluoromethyl)-4H-benzo[b][1]benzothiepin-6-one.
What is the SMILES notation for 3-chloro-2-(trifluoromethyl)-4H-benzo[b][1]benzothiepin-6-one?
The canonical SMILES for 3-chloro-2-(trifluoromethyl)-4H-benzo[b][1]benzothiepin-6-one is O=C1C=C2CC(Cl)=C(C(F)(F)F)C=C2Sc2ccccc21.
What is the InChIKey of 3-chloro-2-(trifluoromethyl)-4H-benzo[b][1]benzothiepin-6-one?
The InChIKey is REXKVOPSGYWLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF3OS/c16-11-5-8-6-12(20)9-3-1-2-4-13(9)21-14(8)7-10(11)15(17,18)19/h1-4,6-7H,5H2.
What are the key properties of 3-chloro-2-(trifluoromethyl)-4H-benzo[b][1]benzothiepin-6-one?
3-chloro-2-(trifluoromethyl)-4H-benzo[b][1]benzothiepin-6-one has a molecular weight of 328.74 g/mol, XLogP of 5.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(trifluoromethyl)-4H-benzo[b][1]benzothiepin-6-one is sourced from PubChem (CID 54263144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).