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CAS 18858-05-4 2-CHLORO-6-METHYLTHIOPHENOL molecular structure lightbox
CAS RN: 18858-05-4

2-CHLORO-6-METHYLTHIOPHENOL

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Batchno.20250222 200mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS18858-05-4
  • Purity/Analytical Methods: >99.0%
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18858-05-4 / 2-chloro-6-methylbenzenethiol

Standard CAS: 18858-05-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
18858-05-4
Multi CAS
No
Molecular Formula
C7H7ClS
Molecular Weight
158.650000
Exact Mass
157.995699
SMILES
CC1=C(C(=CC=C1)Cl)S
InChI
InChI=1S/C7H7ClS/c1-5-3-2-4-6(8)7(5)9/h2-4,9H,1H3
InChIKey
WNRLJMYSWRBJIG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
1
H-bond donors
1
Molar refractivity
43.44
TPSA
1.0000

LogP / Solubility

WLOGP
2.94
MLOGP
2.58
XLogP3
3.1
Consensus LogP
2.87
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.98
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.13
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)
-1.6

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)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H318 (90.7%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501

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