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

C15H12O2S — CID 13154001

IUPAC2-methoxy-6H-benzo[b][1]benzothiepin-5-one
SMILESCOc1ccc2c(c1)Sc1ccccc1CC2=O
InChIInChI=1S/C15H12O2S/c1-17-11-6-7-12-13(16)8-10-4-2-3-5-14(10)18-15(12)9-11/h2-7,9H,8H2,1H3
InChIKeyNUQKMGZFPRHNNF-UHFFFAOYSA-N
MW256.33 g/mol
LogP3.59
Rot. Bonds1

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

2-methoxy-6H-benzo[b][1]benzothiepin-5-one (PubChem CID 13154001) has the molecular formula C15H12O2S and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-methoxy-6H-benzo[b][1]benzothiepin-5-one.

Molecular Properties

Compound Name2-methoxy-6H-benzo[b][1]benzothiepin-5-one
PubChem CID13154001
Molecular FormulaC15H12O2S
Molecular Weight256.33 g/mol
Exact Mass256.06
IUPAC Name2-methoxy-6H-benzo[b][1]benzothiepin-5-one
SMILESCOc1ccc2c(c1)Sc1ccccc1CC2=O
InChIInChI=1S/C15H12O2S/c1-17-11-6-7-12-13(16)8-10-4-2-3-5-14(10)18-15(12)9-11/h2-7,9H,8H2,1H3
InChIKeyNUQKMGZFPRHNNF-UHFFFAOYSA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-methoxy-10H-phenanthren-9-one
CID 135042116
5-oxo-6H-benzo[b][1]benzothiepine-2-carboxylic acid
CID 827051
2-(2-hydroxyethyl)-6H-benzo[b][1]benzothiepin-5-one
CID 56980168
N-[(4-methoxyphenyl)methyl]-6-oxo-5H-benzo[b][1]benzothiepine-3-carboxamide
CID 147568072
2-(9-methoxy-5-oxo-6H-benzo[b][1]benzothiepin-3-yl)propanoic acid
CID 21162419
3-methoxy-6,11-dihydrobenzo[b][1]benzazepin-5-one
CID 175999175
6-methoxy-1-benzothiophene-2,3-dione
CID 3440848
8-methoxy-6H-benzo[c][1]benzothiepin-11-one
CID 125471407
benzo[b][1]benzothiocine-10,12-dione
CID 13450297
3,6-dimethoxy-10H-anthracen-9-one
CID 142018270
2,8-dimethoxythianthrene
CID 71400378
6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 14112

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6H-benzo[b][1]benzothiepin-5-one?
The IUPAC name of 2-methoxy-6H-benzo[b][1]benzothiepin-5-one (CID 13154001) is 2-methoxy-6H-benzo[b][1]benzothiepin-5-one.
What is the SMILES notation for 2-methoxy-6H-benzo[b][1]benzothiepin-5-one?
The canonical SMILES for 2-methoxy-6H-benzo[b][1]benzothiepin-5-one is COc1ccc2c(c1)Sc1ccccc1CC2=O.
What is the InChIKey of 2-methoxy-6H-benzo[b][1]benzothiepin-5-one?
The InChIKey is NUQKMGZFPRHNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O2S/c1-17-11-6-7-12-13(16)8-10-4-2-3-5-14(10)18-15(12)9-11/h2-7,9H,8H2,1H3.
What are the key properties of 2-methoxy-6H-benzo[b][1]benzothiepin-5-one?
2-methoxy-6H-benzo[b][1]benzothiepin-5-one has a molecular weight of 256.33 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6H-benzo[b][1]benzothiepin-5-one is sourced from PubChem (CID 13154001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).