S107 hydrochloride 50mg

CAT: 0628-A21839-50Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0628-A21839-50Size:50 mg

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CAS Number

1357476-46-0

Chemical Information

S107 hydrochloride

CAS Number	1357476-46-0
PubChem CID	53311704
IUPAC Name	7-methoxy-4-methyl-3,5-dihydro-2H-1,4-benzothiazepine;hydrochloride
Molecular Formula	C11H16ClNOS
Molecular Weight	245.77
Topological Polar Surface Area	37.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	15
Formal Charge	0
Complexity	188

SMILES

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

InChI

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

InChIKey

PKLKSAHANRLKJK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1357476-46-0

CID: 53311704

Formula: C11H16ClNOS

MW: 245.77

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	245.77
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	245.0641130
Monoisotopic Mass	245.0641130
Topological Polar Surface Area	37.8 Å²
Heavy Atom Count	15
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	2
Compound Is Canonicalized	Yes

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