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3-Iodobenzene-1-thiol

CAT: 0926-CCA27410-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-CCA27410-01Size:50 mg
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CAS Number
52274-10-9
MDL Number
MFCD18451674
Smiles
C1=CC (=CC (=C1) I) S
Molecular Formula
C6H5IS
Molecular Weight
236.08 g/mol
Controlled
No

Chemical Information

3-Iodobenzene-1-thiol
CAS Number52274-10-9
PubChem CID13721360
IUPAC Name3-iodobenzenethiol
Molecular FormulaC6H5IS
Molecular Weight236.08
XLogP3.4
Topological Polar Surface Area1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count8
Formal Charge0
Complexity74
SMILES
C1=CC(=CC(=C1)I)S
InChI
InChI=1S/C6H5IS/c7-5-2-1-3-6(8)4-5/h1-4,8H
InChIKey
WVAWSDHHTJXNNA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Iodobenzene-1-thiol
CAS: 52274-10-9
CID: 13721360
Formula: C6H5IS
MW: 236.08
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight236.08
XLogP33.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass235.91567
Monoisotopic Mass235.91567
Topological Polar Surface Area1 Ų
Heavy Atom Count8
Formal Charge0
Complexity74.9
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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