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CAS 101693-93-0 (5R)-5-Methyl-2-(phenylthio)-cyclohexanone (Mixture of Diastereomers) molecular structure lightbox
CAS RN: 101693-93-0

(5R)-5-Methyl-2-(phenylthio)-cyclohexanone (Mixture of Diastereomers)

  • Product code: SSC-002615
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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 101693-93-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

101693-93-0 / (5R)-5-methyl-2-phenylsulfanylcyclohexan-1-one

Standard CAS: 101693-93-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
101693-93-0
Multi CAS
Yes
Molecular Formula
C13H16OS
Molecular Weight
220.330000
Exact Mass
220.092186
SMILES
C[C@@H]1CCC(C(=O)C1)SC2=CC=CC=C2
InChI
InChI=1S/C13H16OS/c1-10-7-8-13(12(14)9-10)15-11-5-3-2-4-6-11/h2-6,10,13H,7-9H2,1H3/t10-,13?/m1/s1
InChIKey
WVQHIPYOBZAUKX-VUUHIHSGSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
64.11
TPSA
17.07

LogP / Solubility

WLOGP
3.54
MLOGP
3.11
XLogP3
3.5
Consensus LogP
3.38
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.27
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)
-1.55

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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