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2-Butylthiophene

CAT: 0127-OR30396-01Size: 5 gDry Ice: NoHazardous: No
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CAT#:0127-OR30396-01Size:5 g
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CAS Number
1455-20-5
MDL Number
MFCD00022534
Purity
98%
Smiles
CCCCc1cccs1

Chemical Information

2-Butylthiophene

structure given in first source

CAS Number1455-20-5
PubChem CID73818
IUPAC Name2-butylthiophene
Molecular FormulaC8H12S
Molecular Weight140.25
XLogP3.8
Topological Polar Surface Area28.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
Heavy Atom Count9
Formal Charge0
Complexity71
SMILES
CCCCC1=CC=CS1
InChI
InChI=1S/C8H12S/c1-2-3-5-8-6-4-7-9-8/h4,6-7H,2-3,5H2,1H3
InChIKey
MNDZHERKKXUTOE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Butylthiophene
CAS: 1455-20-5
CID: 73818
Formula: C8H12S
MW: 140.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight140.25
XLogP33.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
Exact Mass140.06597156
Monoisotopic Mass140.06597156
Topological Polar Surface Area28.2 Ų
Heavy Atom Count9
Formal Charge0
Complexity71
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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