2-methyl-5-oxo-6H-benzo[c][1]benzothiepin-11-one

C15H12O2S — CID 826798

IUPAC2-methyl-5-oxo-6H-benzo[c][1]benzothiepin-11-one
SMILESCc1ccc2c(c1)C(=O)c1ccccc1CS2=O
InChIInChI=1S/C15H12O2S/c1-10-6-7-14-13(8-10)15(16)12-5-3-2-4-11(12)9-18(14)17/h2-8H,9H2,1H3
InChIKeyHHZVLJSJXRQZPC-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.85
Rot. Bonds

About 2-methyl-5-oxo-6H-benzo[c][1]benzothiepin-11-one

2-methyl-5-oxo-6H-benzo[c][1]benzothiepin-11-one (PubChem CID 826798) has the molecular formula C15H12O2S and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-methyl-5-oxo-6H-benzo[c][1]benzothiepin-11-one.

Molecular Properties

Compound Name2-methyl-5-oxo-6H-benzo[c][1]benzothiepin-11-one
PubChem CID826798
Molecular FormulaC15H12O2S
Molecular Weight256.33 g/mol
Exact Mass256.06
IUPAC Name2-methyl-5-oxo-6H-benzo[c][1]benzothiepin-11-one
SMILESCc1ccc2c(c1)C(=O)c1ccccc1CS2=O
InChIInChI=1S/C15H12O2S/c1-10-6-7-14-13(8-10)15(16)12-5-3-2-4-11(12)9-18(14)17/h2-8H,9H2,1H3
InChIKeyHHZVLJSJXRQZPC-UHFFFAOYSA-N
XLogP2.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-oxo-6H-benzo[c][1]benzothiepin-11-one?
The IUPAC name of 2-methyl-5-oxo-6H-benzo[c][1]benzothiepin-11-one (CID 826798) is 2-methyl-5-oxo-6H-benzo[c][1]benzothiepin-11-one.
What is the SMILES notation for 2-methyl-5-oxo-6H-benzo[c][1]benzothiepin-11-one?
The canonical SMILES for 2-methyl-5-oxo-6H-benzo[c][1]benzothiepin-11-one is Cc1ccc2c(c1)C(=O)c1ccccc1CS2=O.
What is the InChIKey of 2-methyl-5-oxo-6H-benzo[c][1]benzothiepin-11-one?
The InChIKey is HHZVLJSJXRQZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O2S/c1-10-6-7-14-13(8-10)15(16)12-5-3-2-4-11(12)9-18(14)17/h2-8H,9H2,1H3.
What are the key properties of 2-methyl-5-oxo-6H-benzo[c][1]benzothiepin-11-one?
2-methyl-5-oxo-6H-benzo[c][1]benzothiepin-11-one has a molecular weight of 256.33 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-oxo-6H-benzo[c][1]benzothiepin-11-one is sourced from PubChem (CID 826798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).