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4-Iodothiobenzamide

CAT: 0127-OR1021719Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0127-OR1021719Size:1 Each
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CAS Number
106748-23-6
Purity
=95%
Smiles
NC(=S)c1ccc(I)cc1

Chemical Information

4-Iodothiobenzamide
CAS Number106748-23-6
PubChem CID23279242
IUPAC Name4-iodobenzenecarbothioamide
Molecular FormulaC7H6INS
Molecular Weight263.10
XLogP2.3
Topological Polar Surface Area58.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Heavy Atom Count10
Formal Charge0
Complexity130
SMILES
C1=CC(=CC=C1C(=S)N)I
InChI
InChI=1S/C7H6INS/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10)
InChIKey
WQESRYYEDILNNM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Iodothiobenzamide
CAS: 106748-23-6
CID: 23279242
Formula: C7H6INS
MW: 263.10
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight263.10
XLogP32.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass262.92657
Monoisotopic Mass262.92657
Topological Polar Surface Area58.1 Ų
Heavy Atom Count10
Formal Charge0
Complexity130
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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