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CAS 1248642-62-7 Ethyl 3-Hydroxytetrahydrothiophene-3-Carboxylate molecular structure lightbox
CAS RN: 1248642-62-7

Ethyl 3-Hydroxytetrahydrothiophene-3-Carboxylate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251217 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1248642-62-7
  • Purity/Analytical Methods: >99.0%
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1248642-62-7 / ethyl 3-hydroxythiolane-3-carboxylate

Standard CAS: 1248642-62-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1248642-62-7
Multi CAS
No
Molecular Formula
C7H12O3S
Molecular Weight
176.240000
Exact Mass
176.050715
SMILES
CCOC(=O)C1(CCSC1)O
InChI
InChI=1S/C7H12O3S/c1-2-10-6(8)7(9)3-4-11-5-7/h9H,2-5H2,1H3
InChIKey
XNDWGOUMKOJUGG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.86
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
43.52
TPSA
46.53

LogP / Solubility

WLOGP
0.42
MLOGP
0.36
XLogP3
0.5
Consensus LogP
0.43
Log S (ESOL)
-1.06
Class (ESOL)
Soluble
Log S (Ali)
-1.31
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.39
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)
-3.5

Drug-likeness / Medicinal Chemistry

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

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