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4- (Thiomorpholin-4-yl) benzonitrile

CAT: 0926-QDA25421-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-QDA25421-01Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
90254-21-0
MDL Number
MFCD11041799
Smiles
C1CSCCN1C2=CC=C (C=C2) C#N
Molecular Formula
C11H12N2S
Molecular Weight
204.29 g/mol
Controlled
No

Chemical Information

4-(Thiomorpholin-4-yl)benzonitrile
CAS Number90254-21-0
PubChem CID23292982
IUPAC Name4-thiomorpholin-4-ylbenzonitrile
Molecular FormulaC11H12N2S
Molecular Weight204.29
XLogP2.2
Topological Polar Surface Area52.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count14
Formal Charge0
Complexity219
SMILES
C1CSCCN1C2=CC=C(C=C2)C#N
InChI
InChI=1S/C11H12N2S/c12-9-10-1-3-11(4-2-10)13-5-7-14-8-6-13/h1-4H,5-8H2
InChIKey
IDDMJWJZSZMAOQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(Thiomorpholin-4-yl)benzonitrile
CAS: 90254-21-0
CID: 23292982
Formula: C11H12N2S
MW: 204.29
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight204.29
XLogP32.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass204.07211956
Monoisotopic Mass204.07211956
Topological Polar Surface Area52.3 Ų
Heavy Atom Count14
Formal Charge0
Complexity219
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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