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CAS 15857-68-8 2,3-dihydro-4H-1-benzothiopyran-4-one oxime molecular structure lightbox
CAS RN: 15857-68-8

2,3-dihydro-4H-1-benzothiopyran-4-one oxime

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260518 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS15857-68-8
  • Purity/Analytical Methods: >99.0%
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15857-68-8 / N-(2,3-dihydrothiochromen-4-ylidene)hydroxylamine

Standard CAS: 15857-68-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
15857-68-8
Multi CAS
No
Molecular Formula
C9H9NOS
Molecular Weight
179.240000
Exact Mass
179.040485
SMILES
C1CSC2=CC=CC=C2C1=NO
InChI
InChI=1S/C9H9NOS/c11-10-8-5-6-12-9-4-2-1-3-7(8)9/h1-4,11H,5-6H2
InChIKey
RARVWGVWROHFMP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
H-bond acceptors
3
H-bond donors
1
Molar refractivity
50.11
TPSA
32.59

LogP / Solubility

WLOGP
2.36
MLOGP
2.07
XLogP3
2.2
Consensus LogP
2.21
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
Class (SILICOS-IT)
Moderately 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)
-2.14

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
1.5

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