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3-Methyldibenzothiophene

CAT: 0024-sc-483482Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-483482Size:10 mg
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CAS Number
16587-52-3

Chemical Information

3-Methyldibenzothiophene
CAS Number16587-52-3
PubChem CID27940
IUPAC Name3-methyldibenzothiophene
Molecular FormulaC13H10S
Molecular Weight198.29
XLogP4.7
Topological Polar Surface Area28.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count14
Formal Charge0
Complexity213
SMILES
CC1=CC2=C(C=C1)C3=CC=CC=C3S2
InChI
InChI=1S/C13H10S/c1-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9/h2-8H,1H3
InChIKey
URUCEYZTJIJMLX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Methyldibenzothiophene
CAS: 16587-52-3
CID: 27940
Formula: C13H10S
MW: 198.29
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight198.29
XLogP34.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass198.05032149
Monoisotopic Mass198.05032149
Topological Polar Surface Area28.2 Ų
Heavy Atom Count14
Formal Charge0
Complexity213
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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