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CAS 831-91-4 Benzyl Phenyl Sulfide molecular structure lightbox
CAS RN: 831-91-4

Benzyl Phenyl Sulfide

  • Product code: SSC-191052
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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: 5g
  • 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 831-91-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 0 Out of Stock Shanghai Inquiry

831-91-4 / benzylsulfanylbenzene

Standard CAS: 831-91-4 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
831-91-4
Multi CAS
No
Molecular Formula
C13H12S
Molecular Weight
200.300000
Exact Mass
200.065972
InChI
InChI=1S/C13H12S/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h1-10H,11H2
InChIKey
LKMCJXXOBRCATQ-UHFFFAOYSA-N

Physical Properties

Physical Description
Pale yellow to white solid with the odor of "stench"; Inslouble in water
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
62.45
TPSA
25.3000

LogP / Solubility

WLOGP
3.98
MLOGP
3.5
XLogP3
3.9
Consensus LogP
3.79
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.62
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.12

Drug-likeness / Medicinal Chemistry

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

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