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4-Mercaptobenzonitrile

CAT: 0572-TRC-M252615-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M252615-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
36801-01-1
Synonyms
4-Cyanobenzenethiol; 4-Cyanothiophenol; 4-Sulfanylbenzonitrile; p-Cyanobenzenethiol; p-Cyanobenzenethiol; p-Cyanothiophenol; p-Mercaptobenzonitrile;
Hazard Statement
Harmful if swallowed
Smiles
SC1=CC=C(C=C1)C#N
Molecular Formula
C7H5NS
Molecular Weight
135.19
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

4-Thiobenzonitrile
CAS Number36801-01-1
PubChem CID585058
IUPAC Name4-sulfanylbenzonitrile
Molecular FormulaC7H5NS
Molecular Weight135.19
XLogP2.1
Topological Polar Surface Area24.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count9
Formal Charge0
Complexity127
SMILES
C1=CC(=CC=C1C#N)S
InChI
InChI=1S/C7H5NS/c8-5-6-1-3-7(9)4-2-6/h1-4,9H
InChIKey
MVPUXVBBHWUOFS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Thiobenzonitrile
CAS: 36801-01-1
CID: 585058
Formula: C7H5NS
MW: 135.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight135.19
XLogP32.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass135.01427034
Monoisotopic Mass135.01427034
Topological Polar Surface Area24.8 Ų
Heavy Atom Count9
Formal Charge0
Complexity127
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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