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CAS 2688-96-2 2-Phenylthiophenol molecular structure lightbox
CAS RN: 2688-96-2

2-Phenylthiophenol

  • Product code: SSC-125256
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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 2688-96-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

2688-96-2 / 2-phenylbenzenethiol

Standard CAS: 2688-96-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2688-96-2
Multi CAS
No
Molecular Formula
C12H10S
Molecular Weight
186.270000
Exact Mass
186.050321
SMILES
C1=CC=C(C=C1)C2=CC=CC=C2S
InChI
InChI=1S/C12H10S/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H
InChIKey
UECUPGFJVNJNQA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
12
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
59.13
TPSA
1.0000

LogP / Solubility

WLOGP
3.64
MLOGP
3.2
XLogP3
4
Consensus LogP
3.61
Log S (ESOL)
-3.91
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.72
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.01
Class (SILICOS-IT)
Slightly 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)
-1.27

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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