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CAS 210098-00-3 2,5-Dichloro-4-Methylthiophene-3-carbaldehyde molecular structure lightbox
CAS RN: 210098-00-3

2,5-Dichloro-4-Methylthiophene-3-carbaldehyde

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251025 100mg / 250mg / 500mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS210098-00-3
  • Purity/Analytical Methods: >99.0%
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210098-00-3 / 2,5-dichloro-4-methylthiophene-3-carbaldehyde

Standard CAS: 210098-00-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
210098-00-3
Multi CAS
No
Molecular Formula
C6H4Cl2OS
Molecular Weight
195.070000
Exact Mass
193.935991
SMILES
CC1=C(SC(=C1C=O)Cl)Cl
InChI
InChI=1S/C6H4Cl2OS/c1-3-4(2-9)6(8)10-5(3)7/h2H,1H3
InChIKey
IMEAGLDWAUYNLF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
44.46
TPSA
17.07

LogP / Solubility

WLOGP
3.18
MLOGP
2.79
XLogP3
3.4
Consensus LogP
3.12
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
Class (SILICOS-IT)
Poorly 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)
-1.66

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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