CAS RN: 24445-35-0
5-(Methylthio)thiophene-2-carboxaldehyde
Product Availability
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5 package records5 with current stock2 grade groups
- Product code: ICTM2448
- Purity/Analytical Methods: >98.0%(GC)
24445-35-0 / 5-methylsulfanylthiophene-2-carbaldehyde
Basic Information
CAS
24445-35-0
Multi CAS
No
Molecular Formula
C6H6OS2
Molecular Weight
158.200000
Exact Mass
157.986007
SMILES
CSC1=CC=C(S1)C=O
InChI
InChI=1S/C6H6OS2/c1-8-6-3-2-5(4-7)9-6/h2-4H,1H3
InChIKey
RKXYTFTZODXDEF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
41.49
TPSA
17.07
LogP / Solubility
WLOGP
2.28
MLOGP
2
XLogP3
2.2
Consensus LogP
2.16
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.51
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.82
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)
-2.06
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
