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CAS 1956-45-2 1-THIOPHEN-2-YL-ETHANONE OXIME molecular structure lightbox
CAS RN: 1956-45-2

1-THIOPHEN-2-YL-ETHANONE OXIME

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250209 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1956-45-2
  • Purity/Analytical Methods: >99.0%
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1956-45-2 / (NE)-N-(1-thiophen-2-ylethylidene)hydroxylamine

Standard CAS: 1956-45-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1956-45-2
Multi CAS
No
Molecular Formula
C6H7NOS
Molecular Weight
141.190000
Exact Mass
141.024835
SMILES
C/C(=N\O)/C1=CC=CS1
InChI
InChI=1S/C6H7NOS/c1-5(7-8)6-3-2-4-9-6/h2-4,8H,1H3/b7-5+
InChIKey
HODHTVIKKXGOCP-FNORWQNLSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
38.32
TPSA
32.59

LogP / Solubility

WLOGP
1.95
MLOGP
1.71
XLogP3
1.8
Consensus LogP
1.82
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.12
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.31
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)
-2.2

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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