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3-Heptylthiophene

CAT: 0127-OR1028204-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1028204-01Size:100 mg
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CAS Number
65016-61-7
Synonyms
3-heptylthiopheneÊÊ
Purity
97%
Smiles
CCCCCCCC1=CSC=C1

Chemical Information

3-Heptylthiophene
CAS Number65016-61-7
PubChem CID566850
IUPAC Name3-heptylthiophene
Molecular FormulaC11H18S
Molecular Weight182.33
XLogP5.5
Topological Polar Surface Area28.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count6
Heavy Atom Count12
Formal Charge0
Complexity101
SMILES
CCCCCCCC1=CSC=C1
InChI
InChI=1S/C11H18S/c1-2-3-4-5-6-7-11-8-9-12-10-11/h8-10H,2-7H2,1H3
InChIKey
IUUMHORDQCAXQU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Heptylthiophene
CAS: 65016-61-7
CID: 566850
Formula: C11H18S
MW: 182.33
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight182.33
XLogP35.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count6
Exact Mass182.11292175
Monoisotopic Mass182.11292175
Topological Polar Surface Area28.2 Ų
Heavy Atom Count12
Formal Charge0
Complexity101
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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