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CAS 19614-11-0 1-BROMO-2-[(METHYLSULFANYL)METHYL]BENZENE molecular structure lightbox
CAS RN: 19614-11-0

1-BROMO-2-[(METHYLSULFANYL)METHYL]BENZENE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250407 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS19614-11-0
  • Purity/Analytical Methods: >99.0%
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19614-11-0 / 1-bromo-2-(methylsulfanylmethyl)benzene

Standard CAS: 19614-11-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
19614-11-0
Multi CAS
No
Molecular Formula
C8H9BrS
Molecular Weight
217.130000
Exact Mass
215.960830
SMILES
CSCC1=CC=CC=C1Br
InChI
InChI=1S/C8H9BrS/c1-10-6-7-4-2-3-5-8(7)9/h2-5H,6H2,1H3
InChIKey
FCHWSSFQNWMHKC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
51.36
TPSA
25.3000

LogP / Solubility

WLOGP
3.31
MLOGP
2.92
XLogP3
3.1
Consensus LogP
3.11
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.06
Class (SILICOS-IT)
Slightly 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)
-1.69

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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