CAS RN: 2242-96-8
1H-Benzimidazole-2-ethanethiol(9CI)
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS2242-96-8
- Purity/Analytical Methods: >99.0%
2242-96-8 / 2-(1H-benzimidazol-2-yl)ethanethiol
Basic Information
CAS
2242-96-8
Multi CAS
No
Molecular Formula
C9H10N2S
Molecular Weight
178.260000
Exact Mass
178.056470
SMILES
C1=CC=C2C(=C1)NC(=N2)CCS
InChI
InChI=1S/C9H10N2S/c12-6-5-9-10-7-3-1-2-4-8(7)11-9/h1-4,12H,5-6H2,(H,10,11)
InChIKey
RYZIBEDYAPAIOX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
53.65
TPSA
28.68
LogP / Solubility
WLOGP
2.04
MLOGP
1.79
XLogP3
1.9
Consensus LogP
1.91
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.49
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.75
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.36
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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