CAS 30690-43-8

1 2D Structure

2D Structure

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 Formula	C₁₃H₉NS₂
Molecular Weight	243.4 g/mol
XLogP3	3.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	243.01764164 g/mol
Monoisotopic Mass	243.01764164 g/mol
Topological Polar Surface Area	69.4 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	279
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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