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CAS 202289-38-1 Bis(2-methoxyethyl)aminosulfur Trifluoride (ca. 50% in Tetrahydrofuran) molecular structure lightbox
CAS RN: 202289-38-1

Bis(2-methoxyethyl)aminosulfur Trifluoride (ca. 50% in Tetrahydrofuran)

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4 package records3 with current stock1 grade group
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Batchno.20251208 100g Out of stock Inquiry
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  • Product code: ICTB6231
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202289-38-1 / 2-methoxy-N-(2-methoxyethyl)-N-(trifluoro-lambda4-sulfanyl)ethanamine

Standard CAS: 202289-38-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
202289-38-1
Multi CAS
No
Molecular Formula
C6H14F3NO2S
Molecular Weight
221.240000
Exact Mass
221.069734
SMILES
COCCN(CCOC)S(F)(F)F
InChI
InChI=1S/C6H14F3NO2S/c1-11-5-3-10(4-6-12-2)13(7,8)9/h3-6H2,1-2H3
InChIKey
APOYTRAZFJURPB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
1
Rotatable bonds
7
H-bond acceptors
3
Molar refractivity
46.24
TPSA
21.7

LogP / Solubility

WLOGP
1.95
MLOGP
1.72
XLogP3
2.5
Consensus LogP
2.06
Log S (ESOL)
-1.98
Class (ESOL)
Soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.56
Class (SILICOS-IT)
Poorly 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)
-2.68

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Explosive Flammable Corrosive Acute Toxic
Signal
Danger
GHS Hazard Statements
H201 (33.8%): (Deleted) Explosive; mass explosion hazard [Danger Explosives] H261 (63.1%): In contact with water releases flammable gas [Danger Substances and mixtures which in contact with water, emit flammable gases] H300 (33.8%): Fatal if swallowed [Danger Acute toxicity, oral] H301 (64.6%): Toxic if swallowed [Danger Acute toxicity, oral] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P210, P230, P231+P232, P240, P250, P260, P261, P264, P270, P271, P280, P301+P316, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P370+P378, P370+P380, P372, P373, P401, P402+P404, P403+P233, P405, and P501 P231+P232, P260, P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P370+P378, P402+P404, P403+P233, P405, and P501

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