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CAS 1057670-09-3 Thiophene, 5-ethynyl-2,3-dimethyl- molecular structure lightbox
CAS RN: 1057670-09-3

Thiophene, 5-ethynyl-2,3-dimethyl-

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260315 100mg In stock Shanghai Inquiry
Batchno.20250728 250mg Out of stock Inquiry
Batchno.20250313 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1057670-09-3
  • Purity/Analytical Methods: >99.0%
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1057670-09-3 / 5-ethynyl-2,3-dimethylthiophene

5-ETHYNYL-2,3-DIMETHYLTHIOPHENE | MFCD08703552 | Thiophene, 5-ethynyl-2,3-dimethyl-

Standard CAS: 1057670-09-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1057670-09-3
Multi CAS
No
Molecular Formula
C8H8S
Molecular Weight
136.220000
Exact Mass
136.034671
SMILES
CC1=C(SC(=C1)C#C)C
InChI
InChI=1S/C8H8S/c1-4-8-5-6(2)7(3)9-8/h1,5H,2-3H3
InChIKey
OXWCQTQEXFTXDS-UHFFFAOYSA-N
Synonyms
5-ETHYNYL-2,3-DIMETHYLTHIOPHENE MFCD08703552 Thiophene, 5-ethynyl-2,3-dimethyl- 5-ethynyl-2,3-dimethyl-thiophene SCHEMBL31336957

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
41.73
TPSA
28.2000

LogP / Solubility

WLOGP
2.35
MLOGP
2.06
XLogP3
2.6
Consensus LogP
2.34
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.37
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.49
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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