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CAS 141-33-3 Sodium O-butyldithiocarbonate molecular structure lightbox
CAS RN: 141-33-3

Sodium O-butyldithiocarbonate

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Batchno.20260101 25g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS141-33-3
  • Purity/Analytical Methods: >99.0%
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141-33-3 / sodium butoxymethanedithioate

Standard CAS: 141-33-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
141-33-3
Multi CAS
No
Molecular Formula
C5H9NaOS2
Molecular Weight
172.200000
Exact Mass
171.999252
SMILES
CCCCOC(=S)[S-].[Na+]
InChI
InChI=1S/C5H10OS2.Na/c1-2-3-4-6-5(7)8;/h2-4H2,1H3,(H,7,8);/q;+1/p-1
InChIKey
AAJRIJBGDLLRAE-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.8
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
40.82
TPSA
9.23

LogP / Solubility

WLOGP
-1.36
MLOGP
-1.2
XLogP3
-1.36
Consensus LogP
-1.31
Log S (ESOL)
0.15
Class (ESOL)
Highly soluble
Log S (Ali)
0.01
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
-0.01
Class (SILICOS-IT)
Very 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)
-4.74

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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