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CAS 168165-88-6 4-(1,3-DITHIAN-2-YL)BENZOIC ACID molecular structure lightbox
CAS RN: 168165-88-6

4-(1,3-DITHIAN-2-YL)BENZOIC ACID

  • Product code: SSC-073321
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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 168165-88-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

168165-88-6 / 4-(1,3-dithian-2-yl)benzoic acid

Standard CAS: 168165-88-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
168165-88-6
Multi CAS
No
Molecular Formula
C11H12O2S2
Molecular Weight
240.300000
Exact Mass
240.027872
SMILES
C1CSC(SC1)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C11H12O2S2/c12-10(13)8-2-4-9(5-3-8)11-14-6-1-7-15-11/h2-5,11H,1,6-7H2,(H,12,13)
InChIKey
CPSYTIVTRCUOTA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
65.68
TPSA
37.3

LogP / Solubility

WLOGP
3.25
MLOGP
2.87
XLogP3
2.8
Consensus LogP
2.97
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.16
Class (SILICOS-IT)
Slightly 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)
-1.88

Drug-likeness / Medicinal Chemistry

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

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