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CAS 1399690-77-7 1,4-Benzenedicarboxaldehyde, 2,5-bis(methylthio)- molecular structure lightbox
CAS RN: 1399690-77-7

1,4-Benzenedicarboxaldehyde, 2,5-bis(methylthio)-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250624 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1399690-77-7
  • Purity/Analytical Methods: >99.0%
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1399690-77-7 / 2,5-bis(methylsulfanyl)terephthalaldehyde

Standard CAS: 1399690-77-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1399690-77-7
Multi CAS
No
Molecular Formula
C10H10O2S2
Molecular Weight
226.300000
Exact Mass
226.012222
SMILES
CSC1=CC(=C(C=C1C=O)SC)C=O
InChI
InChI=1S/C10H10O2S2/c1-13-9-3-8(6-12)10(14-2)4-7(9)5-11/h3-6H,1-2H3
InChIKey
FUPNEGLNSFQSCQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
60.78
TPSA
34.14

LogP / Solubility

WLOGP
2.76
MLOGP
2.43
XLogP3
1.9
Consensus LogP
2.36
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.9
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)
-2.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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