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CAS 98-91-9 Thiobenzoic Acid molecular structure lightbox
CAS RN: 98-91-9

Thiobenzoic Acid

  • Product code: SSC-212467
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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: 500g
  • 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 98-91-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
500g ≥95% 0 Out of Stock Hong Kong Inquiry

98-91-9 / benzenecarbothioic S-acid

Standard CAS: 98-91-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
98-91-9
Multi CAS
Yes
Molecular Formula
C7H6OS
Molecular Weight
138.190000
Exact Mass
138.013936
InChI
InChI=1S/C7H6OS/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
InChIKey
UIJGNTRUPZPVNG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
39.76
TPSA
17.07

LogP / Solubility

WLOGP
1.76
MLOGP
1.54
XLogP3
2.4
Consensus LogP
1.9
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.96
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.14
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)
-2.32

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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