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CAS 143888-85-1 2-Bromobenzyl Mercaptan molecular structure lightbox
CAS RN: 143888-85-1

2-Bromobenzyl Mercaptan

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260403 250mg / 1g / 5g / 25g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: ICTB3747
  • Purity/Analytical Methods: >98.0%(GC)
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143888-85-1 / (2-bromophenyl)methanethiol

Standard CAS: 143888-85-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
143888-85-1
Multi CAS
No
Molecular Formula
C7H7BrS
Molecular Weight
203.100000
Exact Mass
201.945180
SMILES
C1=CC=C(C(=C1)CS)Br
InChI
InChI=1S/C7H7BrS/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2
InChIKey
UJNSDLRPHRMVGZ-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
H-bond donors
1
Molar refractivity
46.83
TPSA
1.0000

LogP / Solubility

WLOGP
2.88
MLOGP
2.53
XLogP3
2.7
Consensus LogP
2.7
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
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)
-1.91

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301+H311+H331 (14.3%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H301 (14.3%): Toxic if swallowed [Danger Acute toxicity, oral] H302 (71.4%): Harmful if swallowed [Warning Acute toxicity, oral] H311 (14.3%): Toxic in contact with skin [Danger Acute toxicity, dermal] H312 (71.4%): Harmful in contact with skin [Warning Acute toxicity, dermal]
Precautionary Statement Codes
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501

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