[email protected]
CAS 80442-95-1 ethyl 5-thioxo-L-prolinate molecular structure lightbox
CAS RN: 80442-95-1

ethyl 5-thioxo-L-prolinate

Product Availability

Available package options are listed below.

1 package records0 with current stock
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250806 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS80442-95-1
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

80442-95-1 / ethyl (2S)-5-sulfanylidenepyrrolidine-2-carboxylate

Standard CAS: 80442-95-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
80442-95-1
Multi CAS
No
Molecular Formula
C7H11NO2S
Molecular Weight
173.240000
Exact Mass
173.051050
InChI
InChI=1S/C7H11NO2S/c1-2-10-7(9)5-3-4-6(11)8-5/h5H,2-4H2,1H3,(H,8,11)/t5-/m0/s1
InChIKey
MKXRCPKGURCHRF-YFKPBYRVSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.71
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
45.39
TPSA
38.33

LogP / Solubility

WLOGP
0.63
MLOGP
0.55
XLogP3
0.5
Consensus LogP
0.56
Log S (ESOL)
-1.18
Class (ESOL)
Soluble
Log S (Ali)
-1.43
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.55
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)
-3.33

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
2

Customers Also Viewed

Get In Touch

Contact Us