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CAS 28783-31-5 3-(2-nitrovinyl)thiophene molecular structure lightbox
CAS RN: 28783-31-5

3-(2-nitrovinyl)thiophene

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260107 100mg / 250mg / 500mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS28783-31-5
  • Purity/Analytical Methods: >99.0%
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28783-31-5 / 3-(2-nitroethenyl)thiophene

Standard CAS: 28783-31-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
28783-31-5
Multi CAS
Yes
Molecular Formula
C6H5NO2S
Molecular Weight
155.180000
Exact Mass
155.004100
InChI
InChI=1S/C6H5NO2S/c8-7(9)3-1-6-2-4-10-5-6/h1-5H/b3-1+
InChIKey
BKLSHYMRBHFIAN-HNQUOIGGSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
40.35
TPSA
43.14

LogP / Solubility

WLOGP
2
MLOGP
1.75
XLogP3
1.9
Consensus LogP
1.88
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.56
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)
-2.25

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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