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

C15H12OS — CID 827019

IUPAC2-methyl-6H-benzo[b][1]benzothiepin-5-one
SMILESCc1ccc2c(c1)Sc1ccccc1CC2=O
InChIInChI=1S/C15H12OS/c1-10-6-7-12-13(16)9-11-4-2-3-5-14(11)17-15(12)8-10/h2-8H,9H2,1H3
InChIKeySNTRWYVIUKRICW-UHFFFAOYSA-N
MW240.33 g/mol
LogP3.89
Rot. Bonds

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

2-methyl-6H-benzo[b][1]benzothiepin-5-one (PubChem CID 827019) has the molecular formula C15H12OS and a molecular weight of 240.33 g/mol. Its IUPAC name is 2-methyl-6H-benzo[b][1]benzothiepin-5-one.

Molecular Properties

Compound Name2-methyl-6H-benzo[b][1]benzothiepin-5-one
PubChem CID827019
Molecular FormulaC15H12OS
Molecular Weight240.33 g/mol
Exact Mass240.06
IUPAC Name2-methyl-6H-benzo[b][1]benzothiepin-5-one
SMILESCc1ccc2c(c1)Sc1ccccc1CC2=O
InChIInChI=1S/C15H12OS/c1-10-6-7-12-13(16)9-11-4-2-3-5-14(11)17-15(12)8-10/h2-8H,9H2,1H3
InChIKeySNTRWYVIUKRICW-UHFFFAOYSA-N
XLogP3.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6H-benzo[b][1]benzothiepin-5-one?
The IUPAC name of 2-methyl-6H-benzo[b][1]benzothiepin-5-one (CID 827019) is 2-methyl-6H-benzo[b][1]benzothiepin-5-one.
What is the SMILES notation for 2-methyl-6H-benzo[b][1]benzothiepin-5-one?
The canonical SMILES for 2-methyl-6H-benzo[b][1]benzothiepin-5-one is Cc1ccc2c(c1)Sc1ccccc1CC2=O.
What is the InChIKey of 2-methyl-6H-benzo[b][1]benzothiepin-5-one?
The InChIKey is SNTRWYVIUKRICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12OS/c1-10-6-7-12-13(16)9-11-4-2-3-5-14(11)17-15(12)8-10/h2-8H,9H2,1H3.
What are the key properties of 2-methyl-6H-benzo[b][1]benzothiepin-5-one?
2-methyl-6H-benzo[b][1]benzothiepin-5-one has a molecular weight of 240.33 g/mol, XLogP of 3.89, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6H-benzo[b][1]benzothiepin-5-one is sourced from PubChem (CID 827019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).