[email protected]
CAS 17733-22-1 2-Chlorothioanisole molecular structure lightbox
CAS RN: 17733-22-1

2-Chlorothioanisole

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260125 1g / 5g / 25g / 100g Confirm by inquiry Shanghai, Shandong, Hebei 8-10 business days Inquiry
  • Product code: ICTC2069
  • Purity/Analytical Methods: >98.0%(GC)
GET A QUOTE

17733-22-1 / 1-chloro-2-methylsulfanylbenzene

Standard CAS: 17733-22-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17733-22-1
Multi CAS
No
Molecular Formula
C7H7ClS
Molecular Weight
158.650000
Exact Mass
157.995699
SMILES
CSC1=CC=CC=C1Cl
InChI
InChI=1S/C7H7ClS/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3
InChIKey
IHLDFHCSSCVPQW-UHFFFAOYSA-N

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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Customers Also Viewed

Get In Touch

Contact Us