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CAS 91140-37-3 2-Thietanepentanoic acid, ethyl ester molecular structure lightbox
CAS RN: 91140-37-3

2-Thietanepentanoic acid, ethyl ester

  • Product code: SSC-203997
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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: 1g
  • Available purity: ≥95%
  • 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 91140-37-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

91140-37-3 / ethyl 5-(thietan-2-yl)pentanoate

Standard CAS: 91140-37-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
91140-37-3
Multi CAS
No
Molecular Formula
C10H18O2S
Molecular Weight
202.320000
Exact Mass
202.102751
InChI
InChI=1S/C10H18O2S/c1-2-12-10(11)6-4-3-5-9-7-8-13-9/h9H,2-8H2,1H3
InChIKey
OXRLPCYALHJRDZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.9
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
55.96
TPSA
26.3

LogP / Solubility

WLOGP
2.62
MLOGP
2.3
XLogP3
2.3
Consensus LogP
2.41
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.87
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)
-2.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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