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CAS 116609-87-1 3,3-BIS-METHYLSULFANYL-1-(4-TRIFLUOROMETHYL-PHENYL)-PROPENONE molecular structure lightbox
CAS RN: 116609-87-1

3,3-BIS-METHYLSULFANYL-1-(4-TRIFLUOROMETHYL-PHENYL)-PROPENONE

  • Product code: SSC-016559
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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 116609-87-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

116609-87-1 / 3,3-bis(methylsulfanyl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

3,3-BIS(METHYLSULFANYL)-1-[4-(TRIFLUOROMETHYL)PHENYL]PROP-2-EN-1-ONE | 3,3-Bis(Methylsulfanyl)-1-[4-(Trifluoromethyl)Phenyl]-2-Propen-1-One | SCHEMBL9619495

Standard CAS: 116609-87-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
116609-87-1
Multi CAS
No
Molecular Formula
C12H11F3OS2
Molecular Weight
292.300000
Exact Mass
292.020342
SMILES
CSC(=CC(=O)C1=CC=C(C=C1)C(F)(F)F)SC
InChI
InChI=1S/C12H11F3OS2/c1-17-11(18-2)7-10(16)8-3-5-9(6-4-8)12(13,14)15/h3-7H,1-2H3
InChIKey
YTNCVFWDZRDUOE-UHFFFAOYSA-N
Synonyms
3,3-BIS(METHYLSULFANYL)-1-[4-(TRIFLUOROMETHYL)PHENYL]PROP-2-EN-1-ONE 3,3-Bis(Methylsulfanyl)-1-[4-(Trifluoromethyl)Phenyl]-2-Propen-1-One SCHEMBL9619495 DTXSID50561611 3,3-bis-(methylthio)-1-(4'-trifluoromethylphenyl)-2-propen-1-one

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
70.89
TPSA
17.07

LogP / Solubility

WLOGP
4.46
MLOGP
3.93
XLogP3
4
Consensus LogP
4.13
Log S (ESOL)
-4.44
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.74
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.34

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
1.5

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