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CAS 16302-98-0 Phenylmethanethiosulfinic acid S-benzyl ester molecular structure lightbox
CAS RN: 16302-98-0

Phenylmethanethiosulfinic acid S-benzyl ester

  • Product code: SSC-070567
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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 16302-98-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

16302-98-0 / benzylsulfinylsulfanylmethylbenzene

Standard CAS: 16302-98-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
16302-98-0
Multi CAS
No
Molecular Formula
C14H14OS2
Molecular Weight
262.400000
Exact Mass
262.048607
SMILES
C1=CC=C(C=C1)CSS(=O)CC2=CC=CC=C2
InChI
InChI=1S/C14H14OS2/c15-17(12-14-9-5-2-6-10-14)16-11-13-7-3-1-4-8-13/h1-10H,11-12H2
InChIKey
VUJONJHZKSZFSA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
76.03
TPSA
17.07

LogP / Solubility

WLOGP
3.78
MLOGP
3.34
XLogP3
3
Consensus LogP
3.37
Log S (ESOL)
-4.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.11
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)
-1.63

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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