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CAS 3814-18-4 3-Nitro-benzenethiol molecular structure lightbox
CAS RN: 3814-18-4

3-Nitro-benzenethiol

  • Product code: SSC-145648
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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: 1g
  • 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 3814-18-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

3814-18-4 / 3-nitrobenzenethiol

Standard CAS: 3814-18-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3814-18-4
Multi CAS
Yes
Molecular Formula
C6H5NO2S
Molecular Weight
155.180000
Exact Mass
155.004100
InChI
InChI=1S/C6H5NO2S/c8-7(9)5-2-1-3-6(10)4-5/h1-4,10H
InChIKey
HBCSOCHVMJKLLO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
40.35
TPSA
43.14

LogP / Solubility

WLOGP
1.88
MLOGP
1.65
XLogP3
2.1
Consensus LogP
1.88
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.19
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.35
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)
-2.33

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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