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CAS 22962-49-8 5-METHYLBENZO[B]THIOPHENE-2-METHANOL molecular structure lightbox
CAS RN: 22962-49-8

5-METHYLBENZO[B]THIOPHENE-2-METHANOL

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250221 100mg / 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS22962-49-8
  • Purity/Analytical Methods: >99.0%
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22962-49-8 / (5-methyl-1-benzothiophen-2-yl)methanol

Standard CAS: 22962-49-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22962-49-8
Multi CAS
No
Molecular Formula
C10H10OS
Molecular Weight
178.250000
Exact Mass
178.045236
SMILES
CC1=CC2=C(C=C1)SC(=C2)CO
InChI
InChI=1S/C10H10OS/c1-7-2-3-10-8(4-7)5-9(6-11)12-10/h2-5,11H,6H2,1H3
InChIKey
NPSSZIBANMLQHP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
52.48
TPSA
20.23

LogP / Solubility

WLOGP
2.7
MLOGP
2.38
XLogP3
2.5
Consensus LogP
2.53
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.18
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)
-1.89

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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