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CAS 130612-84-9 Fluoro(phenylthio)acetonitrile molecular structure lightbox
CAS RN: 130612-84-9

Fluoro(phenylthio)acetonitrile

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Batchno.20251020 10mg In stock Shanghai Inquiry
  • Product code: ICTF0464
  • Purity/Analytical Methods: >97.0%(GC)
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130612-84-9 / 2-fluoro-2-phenylsulfanylacetonitrile

Standard CAS: 130612-84-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
130612-84-9
Multi CAS
No
Molecular Formula
C8H6FNS
Molecular Weight
167.210000
Exact Mass
167.020499
SMILES
C1=CC=C(C=C1)SC(C#N)F
InChI
InChI=1S/C8H6FNS/c9-8(6-10)11-7-4-2-1-3-5-7/h1-5,8H
InChIKey
VAMSBCYZRBSCPJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
42.81
TPSA
23.79

LogP / Solubility

WLOGP
2.6
MLOGP
2.28
XLogP3
2.7
Consensus LogP
2.53
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.14
Class (SILICOS-IT)
Poorly 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)
-1.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501

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