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CAS 254737-29-6 2-(3-sulfanylpropyl)pentanedioic acid molecular structure lightbox
CAS RN: 254737-29-6

2-(3-sulfanylpropyl)pentanedioic acid

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5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250612 100mg In stock Shanghai Inquiry
Batchno.20251106 10mg In stock Shanghai Inquiry
Batchno.20251210 25mg In stock Shanghai Inquiry
Batchno.20250717 50mg In stock Shanghai Inquiry
Batchno.20260313 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS254737-29-6
  • Purity/Analytical Methods: >99.0%
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254737-29-6 / 2-(3-sulfanylpropyl)pentanedioic acid

Standard CAS: 254737-29-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
254737-29-6
Multi CAS
No
Molecular Formula
C8H14O4S
Molecular Weight
206.260000
Exact Mass
206.061280
SMILES
C(CC(CCC(=O)O)C(=O)O)CS
InChI
InChI=1S/C8H14O4S/c9-7(10)4-3-6(8(11)12)2-1-5-13/h6,13H,1-5H2,(H,9,10)(H,11,12)
InChIKey
FNLNSQHJKVQCBP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.75
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
3
Molar refractivity
51.08
TPSA
74.6

LogP / Solubility

WLOGP
1.26
MLOGP
1.11
XLogP3
0.6
Consensus LogP
0.99
Log S (ESOL)
-1.45
Class (ESOL)
Soluble
Log S (Ali)
-2.16
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.89
Class (SILICOS-IT)
Moderately 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)
-3.08

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
2

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