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CAS 439089-27-7

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CHEMISTRY

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Also known as: 439089-27-7, Starbld0026671, Schembl5266170, Mfcd32876870, Sy278363, Cs-0111603

Molecular Formula

C₁₈H₂₆BrNO₂S

Molecular Weight

400.4 g/mol

InChI Key

CHCFGPRRAXOABR-UHFFFAOYSA-N

CAS 439089-27-7

1 2D Structure

CAS 439089-27-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

7-bromo-3,3-dibutyl-8-methoxy-2,5-dihydro-1,5-benzothiazepin-4-one

2.1.2 InChI

InChI=1S/C18H26BrNO2S/c1-4-6-8-18(9-7-5-2)12-23-16-11-15(22-3)13(19)10-14(16)20-17(18)21/h10-11H,4-9,12H2,1-3H3,(H,20,21)

2.1.3 InChI Key

CHCFGPRRAXOABR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCC1(CSC2=CC(=C(C=C2NC1=O)Br)OC)CCCC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 439089-27-7

2. Starbld0026671

3. Schembl5266170

4. Mfcd32876870

5. Sy278363

6. Cs-0111603

7. F73241

8. 7-bromo-3,3-dibutyl-8-methoxy-2,5-dihydro-1,5-benzothiazepin-4-one

2.3 Create Date

2007-12-04

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₆BrNO₂S
Molecular Weight	400.4 g/mol
XLogP3	5.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	63.6
Heavy Atom Count	23
Formal Charge	0
Complexity	385
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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