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CAS 16854-67-4 4-Hydroxylthiocoumarin molecular structure lightbox
CAS RN: 16854-67-4

4-Hydroxylthiocoumarin

  • Product code: SSC-073432
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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 16854-67-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

16854-67-4 / 2-hydroxythiochromen-4-one

Standard CAS: 16854-67-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
16854-67-4
Multi CAS
No
Molecular Formula
C9H6O2S
Molecular Weight
178.210000
Exact Mass
178.008851
SMILES
C1=CC=C2C(=C1)C(=O)C=C(S2)O
InChI
InChI=1S/C9H6O2S/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,11H
InChIKey
OSIDMAJZERBPOJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
10
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.76
TPSA
37.3

LogP / Solubility

WLOGP
1.97
MLOGP
1.73
XLogP3
1.9
Consensus LogP
1.87
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.44
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.45
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.41

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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