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Thiophene-3-carboxaldehyde

CAT: 0926-FT11818-01Size: 10 gDry Ice: NoHazardous: No
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CAT#:0926-FT11818-01Size:10 g
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CAS Number
498-62-4
Synonyms
Thiophene-3-carbaldehydec
MDL Number
MFCD00005466
Smiles
C1=CSC=C1C=O
Molecular Formula
C5H4OS
Molecular Weight
112.15 g/mol
Controlled
No

Chemical Information

3-Thiophenecarboxaldehyde

3-formylthiophene is an aldehyde that is thiophene substituted by a formyl group at position 3. It has a role as a metabolite. It is an aldehyde and a member of thiophenes. It derives from a hydride of a thiophene.

CAS Number498-62-4
PubChem CID68135
IUPAC Namethiophene-3-carbaldehyde
Molecular FormulaC5H4OS
Molecular Weight112.15
XLogP1
Topological Polar Surface Area45.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count7
Formal Charge0
Complexity72
SMILES
C1=CSC=C1C=O
InChI
InChI=1S/C5H4OS/c6-3-5-1-2-7-4-5/h1-4H
InChIKey
RBIGKSZIQCTIJF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Thiophenecarboxaldehyde
CAS: 498-62-4
CID: 68135
Formula: C5H4OS
MW: 112.15
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight112.15
XLogP31
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass111.99828592
Monoisotopic Mass111.99828592
Topological Polar Surface Area45.3 Ų
Heavy Atom Count7
Formal Charge0
Complexity72.5
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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