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CAS 742048-28-8 Methyl 2-(4-aminotetrahydro-2H-thiopyran-4-yl)acetate molecular structure lightbox
CAS RN: 742048-28-8

Methyl 2-(4-aminotetrahydro-2H-thiopyran-4-yl)acetate

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Batchno.20250812 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
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742048-28-8 / methyl 2-(4-aminothian-4-yl)acetate

methyl 2-(4-aminothian-4-yl)acetate | Methyl 2-(4-aminotetrahydro-2H-thiopyran-4-yl)acetate | MFCD26070424

Standard CAS: 742048-28-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
742048-28-8
Multi CAS
No
Molecular Formula
C8H15NO2S
Molecular Weight
189.280000
Exact Mass
189.082350
SMILES
COC(=O)CC1(CCSCC1)N
InChI
InChI=1S/C8H15NO2S/c1-11-7(10)6-8(9)2-4-12-5-3-8/h2-6,9H2,1H3
InChIKey
XTWMKSKKFUUVKL-UHFFFAOYSA-N
Synonyms
methyl 2-(4-aminothian-4-yl)acetate Methyl 2-(4-aminotetrahydro-2H-thiopyran-4-yl)acetate MFCD26070424 methyl (4-aminotetrahydro-2H-thiopyran-4-yl)acetate BBL033667

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.88
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
50.11
TPSA
52.32

LogP / Solubility

WLOGP
0.77
MLOGP
0.68
XLogP3
0.7
Consensus LogP
0.72
Log S (ESOL)
-1.37
Class (ESOL)
Soluble
Log S (Ali)
-1.67
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.77
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
Leadlikeness
No
Synthetic Accessibility
1.5

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