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CAS 13739-35-0 3-((4-METHYLPHENYL)THIO)PROPIONIC ACID molecular structure lightbox
CAS RN: 13739-35-0

3-((4-METHYLPHENYL)THIO)PROPIONIC ACID

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  • Product code: starshine_CAS13739-35-0
  • Purity/Analytical Methods: >99.0%
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13739-35-0 / 3-(4-methylphenyl)sulfanylpropanoic acid

Standard CAS: 13739-35-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13739-35-0
Multi CAS
No
Molecular Formula
C10H12O2S
Molecular Weight
196.270000
Exact Mass
196.055801
SMILES
CC1=CC=C(C=C1)SCCC(=O)O
InChI
InChI=1S/C10H12O2S/c1-8-2-4-9(5-3-8)13-7-6-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
InChIKey
ZRYGVBRPRKRFHJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
54.16
TPSA
37.3

LogP / Solubility

WLOGP
2.56
MLOGP
2.25
XLogP3
2.3
Consensus LogP
2.37
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.02
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
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)
-2.1

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)
Corrosive Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H335 (100%): 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, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

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