benzo[b][1]benzothiocine-10,12-dione

C15H10O2S — CID 13450297

IUPACbenzo[b][1]benzothiocine-10,12-dione
SMILESO=C1CC(=O)c2ccccc2Sc2ccccc21
InChIInChI=1S/C15H10O2S/c16-12-9-13(17)11-6-2-4-8-15(11)18-14-7-3-1-5-10(12)14/h1-8H,9H2
InChIKeyOCQHVMFLVKGLKY-UHFFFAOYSA-N
MW254.31 g/mol
LogP3.61
Rot. Bonds

About benzo[b][1]benzothiocine-10,12-dione

benzo[b][1]benzothiocine-10,12-dione (PubChem CID 13450297) has the molecular formula C15H10O2S and a molecular weight of 254.31 g/mol. Its IUPAC name is benzo[b][1]benzothiocine-10,12-dione.

Molecular Properties

Compound Namebenzo[b][1]benzothiocine-10,12-dione
PubChem CID13450297
Molecular FormulaC15H10O2S
Molecular Weight254.31 g/mol
Exact Mass254.04
IUPAC Namebenzo[b][1]benzothiocine-10,12-dione
SMILESO=C1CC(=O)c2ccccc2Sc2ccccc21
InChIInChI=1S/C15H10O2S/c16-12-9-13(17)11-6-2-4-8-15(11)18-14-7-3-1-5-10(12)14/h1-8H,9H2
InChIKeyOCQHVMFLVKGLKY-UHFFFAOYSA-N
XLogP3.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-benzothiophen-3-one
CID 10986413
cobalt;bis(naphthalene-1,2,4-trione)
CID 70554472
2-fluoro-6H-benzo[b][1]benzothiepin-5-one
CID 12624148
6-oxo-N-propan-2-yl-5H-benzo[b][1]benzothiepine-3-sulfonamide
CID 158225984
tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaene-2,11-dione
CID 163817575
potassium (2S)-2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoate
CID 25071270
2-methoxy-6H-benzo[b][1]benzothiepin-5-one
CID 13154001
5-oxo-6H-benzo[b][1]benzothiepine-2-carboxylic acid
CID 827051
3-(4-phenylpiperazine-1-carbonyl)-5H-benzo[b][1]benzothiepin-6-one
CID 58303805
2-(2-hydroxyethyl)-6H-benzo[b][1]benzothiepin-5-one
CID 56980168
6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1]benzothiepine-3-sulfonamide
CID 159326659
6-chloro-6H-benzo[b][1]benzothiepin-5-one
CID 69155112

Frequently Asked Questions

What is the IUPAC name of benzo[b][1]benzothiocine-10,12-dione?
The IUPAC name of benzo[b][1]benzothiocine-10,12-dione (CID 13450297) is benzo[b][1]benzothiocine-10,12-dione.
What is the SMILES notation for benzo[b][1]benzothiocine-10,12-dione?
The canonical SMILES for benzo[b][1]benzothiocine-10,12-dione is O=C1CC(=O)c2ccccc2Sc2ccccc21.
What is the InChIKey of benzo[b][1]benzothiocine-10,12-dione?
The InChIKey is OCQHVMFLVKGLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O2S/c16-12-9-13(17)11-6-2-4-8-15(11)18-14-7-3-1-5-10(12)14/h1-8H,9H2.
What are the key properties of benzo[b][1]benzothiocine-10,12-dione?
benzo[b][1]benzothiocine-10,12-dione has a molecular weight of 254.31 g/mol, XLogP of 3.61, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[b][1]benzothiocine-10,12-dione is sourced from PubChem (CID 13450297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).