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CAS 40811-49-2 2-(Isopropylthio)ethanol molecular structure lightbox
CAS RN: 40811-49-2

2-(Isopropylthio)ethanol

  • Product code: SSC-149152
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 100g
  • Available purity: ≥97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 40811-49-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥97% 0 Out of Stock Beijing Inquiry

40811-49-2 / 2-propan-2-ylsulfanylethanol

Standard CAS: 40811-49-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
40811-49-2
Multi CAS
Yes
Molecular Formula
C5H12OS
Molecular Weight
120.220000
Exact Mass
120.060886
InChI
InChI=1S/C5H12OS/c1-5(2)7-4-3-6/h5-6H,3-4H2,1-2H3
InChIKey
QGONIKZRWOOHBB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
34.68
TPSA
20.23

LogP / Solubility

WLOGP
1.12
MLOGP
0.98
XLogP3
1
Consensus LogP
1.03
Log S (ESOL)
-1.09
Class (ESOL)
Soluble
Log S (Ali)
-1.35
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.73
Class (SILICOS-IT)
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)
-2.66

Drug-likeness / Medicinal Chemistry

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

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