S107

CAT: 0127-BUP10061-04Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP10061-04Size:50 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

927871-76-9

Purity

=98%

Smiles

COc1ccc2SCCN(C)Cc2c1

Chemical Information

7-Methoxy-4-methyl-2,3,4,5-tetrahydro-1,4-benzothiazepine

S107 is an organic molecular entity.

CAS Number	927871-76-9
PubChem CID	24763624
IUPAC Name	7-methoxy-4-methyl-3,5-dihydro-2H-1,4-benzothiazepine
Molecular Formula	C11H15NOS
Molecular Weight	209.31
XLogP	2
Topological Polar Surface Area	37.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	14
Formal Charge	0
Complexity	188

SMILES

CN1CCSC2=C(C1)C=C(C=C2)OC

InChI

InChI=1S/C11H15NOS/c1-12-5-6-14-11-4-3-10(13-2)7-9(11)8-12/h3-4,7H,5-6,8H2,1-2H3

InChIKey

BGVCEGVSQDOGSB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 927871-76-9

CID: 24763624

Formula: C11H15NOS

MW: 209.31

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	209.31
XLogP3	2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	209.08743528
Monoisotopic Mass	209.08743528
Topological Polar Surface Area	37.8 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	188
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
Compound Is Canonicalized	Yes

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