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CAS 13616-82-5 2,4-Dimethylbenzenethiol molecular structure lightbox
CAS RN: 13616-82-5

2,4-Dimethylbenzenethiol

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4 package records4 with current stock1 grade group
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Batchno.20260113 100g In stock Inquiry
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  • Product code: ICTD2648
  • Purity/Analytical Methods: >96.0%(GC)
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13616-82-5 / 2,4-dimethylbenzenethiol

Standard CAS: 13616-82-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13616-82-5
Multi CAS
No
Molecular Formula
C8H10S
Molecular Weight
138.230000
Exact Mass
138.050321
SMILES
CC1=CC(=C(C=C1)S)C
InChI
InChI=1S/C8H10S/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3
InChIKey
AMNLXDDJGGTIPL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.25
H-bond acceptors
1
H-bond donors
1
Molar refractivity
43.17
TPSA
1.0000

LogP / Solubility

WLOGP
2.59
MLOGP
2.27
XLogP3
2.8
Consensus LogP
2.55
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.57
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
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)
-1.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Flammable Irritant
Signal
Warning
GHS Hazard Statements
H226 (91.4%): Flammable liquid and vapor [Warning Flammable liquids] H302 (13.8%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (94.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (93.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501

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