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CAS 10154-75-3 3-(PHENYLSULFONYL)PROPIONITRILE molecular structure lightbox
CAS RN: 10154-75-3

3-(PHENYLSULFONYL)PROPIONITRILE

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Batchno.20250403 1g / 5g / 25g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: starshine_CAS10154-75-3
  • Purity/Analytical Methods: >99.0%
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10154-75-3 / 3-(benzenesulfonyl)propanenitrile

Propanenitrile, 3-(phenylsulfonyl)- | 3-(Phenylsulphonyl)propiononitrile | EINECS 233-424-1

Standard CAS: 10154-75-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
10154-75-3
Multi CAS
Yes
Molecular Formula
C9H9NO2S
Molecular Weight
195.240000
Exact Mass
195.035400
SMILES
C1=CC=C(C=C1)S(=O)(=O)CCC#N
InChI
InChI=1S/C9H9NO2S/c10-7-4-8-13(11,12)9-5-2-1-3-6-9/h1-3,5-6H,4,8H2
InChIKey
OVZPZPVSUAKTCM-UHFFFAOYSA-N
Synonyms
Propanenitrile, 3-(phenylsulfonyl)- 3-(Phenylsulphonyl)propiononitrile EINECS 233-424-1 AI3-14259 DTXSID90143990

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
48.72
TPSA
57.93

LogP / Solubility

WLOGP
1.37
MLOGP
1.21
XLogP3
0.8
Consensus LogP
1.13
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.15
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.43
Class (SILICOS-IT)
Moderately 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)
-2.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (16.7%): Toxic if swallowed [Danger Acute toxicity, oral] H302 (83.3%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (16.7%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (16.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (16.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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