Vortioxetine Impurity 40

CAT: 1596-AR-V07006-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-V07006-02Size:25 Units

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CAS Number

118-72-9

Synonyms

2,6-DIMETHYLTHIOPHENOL

Molecular Formula

C8H10S

Molecular Weight

138.23

API Name

Vortioxetine

Chemical Information

2,6-Dimethylthiophenol

2,6-Dimethylbenzenethiol is a thiol.

CAS Number	118-72-9
PubChem CID	61045
IUPAC Name	2,6-dimethylbenzenethiol
Molecular Formula	C8H10S
Molecular Weight	138.23
XLogP	2.8
Topological Polar Surface Area	1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Heavy Atom Count	9
Formal Charge	0
Complexity	80

SMILES

CC1=C(C(=CC=C1)C)S

InChI

InChI=1S/C8H10S/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3

InChIKey

QCLJODDRBGKIRW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 118-72-9

CID: 61045

Formula: C8H10S

MW: 138.23

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	138.23
XLogP3	2.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	138.05032149
Monoisotopic Mass	138.05032149
Topological Polar Surface Area	1 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	80.6
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