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CAS 123-09-1 4-CHLOROTHIOANISOLE molecular structure lightbox
CAS RN: 123-09-1

4-CHLOROTHIOANISOLE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251006 1g / 5g / 25g / 100g Confirm by inquiry Guangdong, Shanghai 5-7 business days Inquiry
  • Product code: starshine_CAS123-09-1
  • Purity/Analytical Methods: >99.0%
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123-09-1 / 1-chloro-4-methylsulfanylbenzene

Standard CAS: 123-09-1 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
123-09-1
Multi CAS
No
Molecular Formula
C7H7ClS
Molecular Weight
158.650000
Exact Mass
157.995699
SMILES
CSC1=CC=C(C=C1)Cl
InChI
InChI=1S/C7H7ClS/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3
InChIKey
KIQQUVJOLVCZKG-UHFFFAOYSA-N

Physical Properties

Physical Description
Colorless liquid with an unpleasant odor
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
43.23
TPSA
25.3000

LogP / Solubility

WLOGP
3.06
MLOGP
2.69
XLogP3
3.1
Consensus LogP
2.95
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.35
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)
-1.51

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)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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