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CAS 2032-65-7 Mercaptodimethur molecular structure lightbox
CAS RN: 2032-65-7

Mercaptodimethur

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  • Product code: starshine_CAS2032-65-7
  • Purity/Analytical Methods: >99.0%
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2032-65-7 / (3,5-dimethyl-4-methylsulfanylphenyl) N-methylcarbamate

METHIOCARB | Mercaptodimethur | 2032-65-7

Standard CAS: 2032-65-7 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
2032-65-7
Multi CAS
No
Molecular Formula
C11H15NO2S
Molecular Weight
225.310000
Exact Mass
225.082350
SMILES
CC1=CC(=CC(=C1SC)C)OC(=O)NC
InChI
InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)
InChIKey
YFBPRJGDJKVWAH-UHFFFAOYSA-N
Synonyms
METHIOCARB Mercaptodimethur 2032-65-7 Metmercapturon Mesurol

Physical Properties

Melting Point
243 °F (EPA, 1998) 119 °C
Boiling Point
Very high. (USCG, 1999)
Density
greater than 1 (USCG, 1999)
Physical Description
Mercaptodimethur is a white crystalline powder with a mild odor. Used as an insecticide and immobilizing agent for birds, acaricide and molluscicide. (EPA, 1998) Colorless or white solid; [HSDB] WHITE CRYSTALS OR FLAKES WITH CHARACTERISTIC ODOUR.
Appearance
Colorless crystals White crystalline powder
State
Solid
Storage Conditions
Separated from food and feedstuffs. Store in an area without drain or sewer access. Provision to contain effluent from fire extinguishing.

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.78
TPSA
38.33

LogP / Solubility

WLOGP
2.74
MLOGP
2.42
XLogP3
2.9
Consensus LogP
2.69
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
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)
-2.15

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)
Acute Toxic Environmental Hazard
Signal
Danger
GHS Hazard Statements
H301: Toxic if swallowed [Danger Acute toxicity, oral] H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410: Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard] H300+H330 (36.4%): Fatal if swallowed or if inhaled [Danger Acute toxicity, oral; acute toxicity, inhalation] H300 (45.5%): Fatal if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P273, P301+P316, P321, P330, P391, P405, and P501 P260, P264, P270, P271, P273, P284, P301+P316, P304+P340, P316, P320, P321, P330, P391, P403+P233, P405, and P501
DOT ID (UN/NA Number)
2757 2758
Hazard Class/Division
6.1
Packing Group
II

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