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3,4-Dimethylthiophene

CAT: 0926-AAA63215Size: 5 gDry Ice: NoHazardous: No
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CAT#:0926-AAA63215Size:5 g
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CAS Number
632-15-5
MDL Number
MFCD01764731
Smiles
CC1=CSC=C1C
Molecular Formula
C6H8S
Molecular Weight
112.19 g/mol
Controlled
No

Chemical Information

3,4-Dimethylthiophene

3,4-dimethylthiophene is a thiophene that is substituted by methyl groups at positions 3 and 4. It has a role as a flavouring agent, a plant metabolite and a human urinary metabolite.

CAS Number632-15-5
PubChem CID79089
IUPAC Name3,4-dimethylthiophene
Molecular FormulaC6H8S
Molecular Weight112.19
XLogP2.3
Topological Polar Surface Area28.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count7
Formal Charge0
Complexity53
SMILES
CC1=CSC=C1C
InChI
InChI=1S/C6H8S/c1-5-3-7-4-6(5)2/h3-4H,1-2H3
InChIKey
GPSFYJDZKSRMKZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3,4-Dimethylthiophene
CAS: 632-15-5
CID: 79089
Formula: C6H8S
MW: 112.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight112.19
XLogP32.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass112.03467143
Monoisotopic Mass112.03467143
Topological Polar Surface Area28.2 Ų
Heavy Atom Count7
Formal Charge0
Complexity53.2
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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