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CAS 13001-46-2 Potassium O-Isobutyl Dithiocarbonate molecular structure lightbox
CAS RN: 13001-46-2

Potassium O-Isobutyl Dithiocarbonate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260220 1g / 5g / 25g / 100g / 500g Confirm by inquiry Shanghai, Shandong, Chongqing, Guangdong Inquiry
  • Product code: starshine_CAS13001-46-2
  • Purity/Analytical Methods: >99.0%
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13001-46-2 / potassium 2-methylpropoxymethanedithioate

Standard CAS: 13001-46-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13001-46-2
Multi CAS
No
Molecular Formula
C5H9KOS2
Molecular Weight
188.400000
Exact Mass
187.973189
SMILES
CC(C)COC(=S)[S-].[K+]
InChI
InChI=1S/C5H10OS2.K/c1-4(2)3-6-5(7)8;/h4H,3H2,1-2H3,(H,7,8);/q;+1/p-1
InChIKey
CRAXZMAICBMTCW-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.8
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
40.75
TPSA
9.23

LogP / Solubility

WLOGP
-1.51
MLOGP
-1.33
XLogP3
-1.51
Consensus LogP
-1.45
Log S (ESOL)
0.07
Class (ESOL)
Highly soluble
Log S (Ali)
-0.02
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.12
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)
-4.94

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)
Flammable Corrosive Irritant Health Hazard Acute Toxic
Signal
Danger
GHS Hazard Statements
H228 (75%): Flammable solid [Danger Flammable solids] H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral] H314 (75%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H317 (75%): May cause an allergic skin reaction [Warning Sensitization, Skin] H318 (75%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P203, P210, P240, P241, P260, P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P318, P319, P321, P330, P333+P317, P362+P364, P363, P370+P378, P405, and P501 P203, P260, P261, P262, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P354+P338, P316, P317, P318, P319, P321, P330, P332+P317, P333+P317, P361+P364, P362+P364, P405, and P501

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