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CAS 497931-76-7 3-[[(Benzylthio)carbonothioyl]thio]propionic Acid molecular structure lightbox
CAS RN: 497931-76-7

3-[[(Benzylthio)carbonothioyl]thio]propionic Acid

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260112 250mg / 1g / 5g Confirm by inquiry Shanghai, Shandong, Guangdong Inquiry
  • Product code: ICTB6067
  • Purity/Analytical Methods: >98.0%(T)
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497931-76-7 / 3-benzylsulfanylcarbothioylsulfanylpropanoic acid

Standard CAS: 497931-76-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
497931-76-7
Multi CAS
No
Molecular Formula
C11H12O2S3
Molecular Weight
272.400000
Exact Mass
271.999943
InChI
InChI=1S/C11H12O2S3/c12-10(13)6-7-15-11(14)16-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)
InChIKey
IJPDPFXRBLNDPQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
75.05
TPSA
37.3

LogP / Solubility

WLOGP
3.41
MLOGP
3.01
XLogP3
3.2
Consensus LogP
3.21
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.86
Class (SILICOS-IT)
Slightly 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)
-1.96

Drug-likeness / Medicinal Chemistry

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

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