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CAS 72679-02-8 (S)-3-(Benzoylthio)-2-methylpropionic Acid molecular structure lightbox
CAS RN: 72679-02-8

(S)-3-(Benzoylthio)-2-methylpropionic Acid

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260417 5g / 25g / 100g Confirm by inquiry Shandong 5-7 business days Inquiry
  • Product code: SSC-182171
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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: 10g
  • Available purity: ＞97%
  • 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 72679-02-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ＞97% 0 Out of Stock Hong Kong Inquiry

72679-02-8 / 3-benzoylsulfanyl-2-methylpropanoic acid

Standard CAS: 72679-02-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
72679-02-8
Multi CAS
Yes
Molecular Formula
C11H12O3S
Molecular Weight
224.280000
Exact Mass
224.050715
InChI
InChI=1S/C11H12O3S/c1-8(10(12)13)7-15-11(14)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,13)
InChIKey
BCAYPPFBOJCRPN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
60.03
TPSA
54.37

LogP / Solubility

WLOGP
2.28
MLOGP
2.01
XLogP3
2.4
Consensus LogP
2.23
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
Class (SILICOS-IT)
Poorly 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)
-2.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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