CAS RN: 207233-91-8
Sodium 2,3-Dimercaptopropanesulfonate Monohydrate
Product Availability
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4 package records4 with current stock1 grade group
- Product code: ICTS0524
- Purity/Analytical Methods: >97.0%(T)
207233-91-8 / sodium;2,3-bis(sulfanyl)propane-1-sulfonate;hydrate
Basic Information
CAS
207233-91-8
Multi CAS
No
Molecular Formula
C3H9NaO4S3
Molecular Weight
228.300000
Exact Mass
227.956067
SMILES
C(C(CS(=O)(=O)[O-])S)S.O.[Na+]
InChI
InChI=1S/C3H8O3S3.Na.H2O/c4-9(5,6)2-3(8)1-7;;/h3,7-8H,1-2H2,(H,4,5,6);;1H2/q;+1;/p-1
InChIKey
XMUHNMQFDVIWGU-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
44.81
TPSA
88.7
LogP / Solubility
WLOGP
-4.06
MLOGP
-3.57
XLogP3
-4.06
Consensus LogP
-3.9
Log S (ESOL)
1.5
Class (ESOL)
Highly soluble
Log S (Ali)
1.5
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.87
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7
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
2
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