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CAS 30690-43-8
Also known as: 5h-benzo[b][1,4]benzothiazepine-6-thione, 30690-43-8, Nsc48666, Mls000705760, Schembl7970097, Chembl1413254
Molecular Formula
C13H9NS2
Molecular Weight
243.4  g/mol
InChI Key
JDGIOVSBPLDWSM-UHFFFAOYSA-N

1 2D Structure

CAS 30690-43-8

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
5H-benzo[b][1,4]benzothiazepine-6-thione
2.1.2 InChI
InChI=1S/C13H9NS2/c15-13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)14-13/h1-8H,(H,14,15)
2.1.3 InChI Key
JDGIOVSBPLDWSM-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC=C2C(=C1)C(=S)NC3=CC=CC=C3S2
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 5h-benzo[b][1,4]benzothiazepine-6-thione

2. 30690-43-8

3. Nsc48666

4. Mls000705760

5. Schembl7970097

6. Chembl1413254

7. Schembl12844946

8. Dtxsid90349854

9. Hms2629g15

10. Nsc-48666

11. Zinc13555472

12. Akos005064169

13. Smr000224881

14. Dibenzo[b,f]-1,4-thiazepin-11(10h)-thione

15. Ae-641/00770058

16. 10,11-dihydrodibenzo[b,f][1,4]thiazepin-11-thione

2.3 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 243.4 g/mol
Molecular Formula C13H9NS2
XLogP33.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass243.01764164 g/mol
Monoisotopic Mass243.01764164 g/mol
Topological Polar Surface Area69.4 Ų
Heavy Atom Count16
Formal Charge0
Complexity279
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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Synaptics Labs Private Limited is a young Pharmaceutical Company with a fully integrated and globally spe...
Synaptics Labs Private Limited is a young Pharmaceutical Company with a fully integrated and globally specialized in the development, production and marketing of API’s "Active Pharmaceuticals Ingredients" and its advanced Intermediates, thanks to our focus on satisfying our customers' requirements and supporting the consolidation of a robust infrastructure. The Company promoted by a team of technocrats holding a master’s degree in pharmaceuticals and who have been involved in different Pharmaceutical companies since 24years.
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Synaptics Labs Private Limited is a young Pharmaceutical Company with a fully integrated and globally spe...
Synaptics Labs Private Limited is a young Pharmaceutical Company with a fully integrated and globally specialized in the development, production and marketing of API’s "Active Pharmaceuticals Ingredients" and its advanced Intermediates, thanks to our focus on satisfying our customers' requirements and supporting the consolidation of a robust infrastructure. The Company promoted by a team of technocrats holding a master’s degree in pharmaceuticals and who have been involved in different Pharmaceutical companies since 24years.
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