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CAS 2107987-89-1 O-Ethyl S-((2-(trifluoromethyl)pyridin-3-yl)methyl) carbonodithioate molecular structure lightbox
CAS RN: 2107987-89-1

O-Ethyl S-((2-(trifluoromethyl)pyridin-3-yl)methyl) carbonodithioate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250805 100mg / 250mg / 1g / 10g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2107987-89-1
  • Purity/Analytical Methods: >99.0%
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2107987-89-1 / O-ethyl [2-(trifluoromethyl)-3-pyridinyl]methylsulfanylmethanethioate

Standard CAS: 2107987-89-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2107987-89-1
Multi CAS
No
Molecular Formula
C10H10F3NOS2
Molecular Weight
281.300000
Exact Mass
281.015591
SMILES
CCOC(=S)SCC1=C(N=CC=C1)C(F)(F)F
InChI
InChI=1S/C10H10F3NOS2/c1-2-15-9(16)17-6-7-4-3-5-14-8(7)10(11,12)13/h3-5H,2,6H2,1H3
InChIKey
UMCSAZCSNTWRPM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
64.76
TPSA
22.12

LogP / Solubility

WLOGP
3.66
MLOGP
3.23
XLogP3
3.4
Consensus LogP
3.43
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.88
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)
-1.84

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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