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CAS 40015-10-9 3-(METHYLTHIO)-1H-INDOLE molecular structure lightbox
CAS RN: 40015-10-9

3-(METHYLTHIO)-1H-INDOLE

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250927 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS40015-10-9
  • Purity/Analytical Methods: >99.0%
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40015-10-9 / 3-methylsulfanyl-1H-indole

Standard CAS: 40015-10-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
40015-10-9
Multi CAS
No
Molecular Formula
C9H9NS
Molecular Weight
163.240000
Exact Mass
163.045570
InChI
InChI=1S/C9H9NS/c1-11-9-6-10-8-5-3-2-4-7(8)9/h2-6,10H,1H3
InChIKey
TVHHOXFINVVIIT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
50.08
TPSA
15.79

LogP / Solubility

WLOGP
2.89
MLOGP
2.54
XLogP3
2.2
Consensus LogP
2.54
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.24
Class (SILICOS-IT)
Poorly 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)
-1.66

Drug-likeness / Medicinal Chemistry

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

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