CAS 3159-07-7|2-thia-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one|10,11-Dihydro-11-oxodibenzo[b,f][1,4]thiazepine|2-thia-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),...

General Information

Structure

Molecular Formula

C₁₃H₉NOS

Molecular Mass

227.28166

Exact Mass

227.04048491

Charge

InChI

InChI=1S/C13H9NOS/c15-13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)14-13/h1-8H,(H,14,15)

InChIKey

RTERDTBXBYNZIS-UHFFFAOYSA-N

Canonic Smiles

O=C1Nc2ccccc2Sc2c1cccc2

Isomeric Smiles

S1c2c(NC(=O)c3c1cccc3)cccc2

Calculated Properties

JChem

Acid pKa

10.802378

H Acceptors

H Donor

LogD (pH = 5.5)

3.2806323

LogD (pH = 7.4)

3.2804708

Log P

3.2806342

Molar Refractivity

68.2176

Polarizability

25.252645

Polar Surface Area

29.1

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC Traditional name

2-thia-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one 2-thia-9-azatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

Synonyms

10,11-Dihydro-11-oxodibenzo[b,f][1,4]thiazepineDibenzo[b,f][1,4]thiazepine-11-[10H]one10,11-Dihydro-11-oxodibenz[b,f][1,4]thiazepineNSC 65325210,11-Dihydrodibenzo[b,f][1,4]thiazepin-11-oneDibenzo[b,f][1,4]thiazepine-11(10-H)-one

IUPAC name

2-thia-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one 2-thia-9-azatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem SID

PubChem CID

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Properties

Safety Information

Product Information

Purity

95+%

Certificate of Analysis

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Physical Property

Apperance

Off-White Solid

Melting Point

>235°C (dec.)

Solubility

DMSO

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

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References

Bioactivity

PubChem BioAssay

Bioactivity

Data Source

Academic Data

Commercial Catalog

Names and Identifiers

IUPAC Traditional name

2-thia-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one 2-thia-9-azatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

Synonyms

IUPAC name

2-thia-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one 2-thia-9-azatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

Registration numbers

CAS Number

MDL Number

PubChem SID

PubChem CID

Properties

Safety Information