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CAS 31968-33-9 2-ACETYL-3-AMINOTHIOPHENE molecular structure lightbox
CAS RN: 31968-33-9

2-ACETYL-3-AMINOTHIOPHENE

  • Product code: SSC-137421
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 31968-33-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

31968-33-9 / 1-(5-aminothiophen-2-yl)ethanone

Standard CAS: 31968-33-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
31968-33-9
Multi CAS
Yes
Molecular Formula
C6H7NOS
Molecular Weight
141.190000
Exact Mass
141.024835
InChI
InChI=1S/C6H7NOS/c1-4(8)6-5(7)2-3-9-6/h2-3H,7H2,1H3
InChIKey
MMLSKDGCLMDHAJ-UHFFFAOYSA-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
38.74
TPSA
43.09

LogP / Solubility

WLOGP
1.53
MLOGP
1.34
XLogP3
1.3
Consensus LogP
1.39
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.82
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.97
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)
-2.49

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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