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CAS 1088555-95-6 Methyl 2-(Dodecylthiocarbonothioylthio)-2-methylpropanoate molecular structure lightbox
CAS RN: 1088555-95-6

Methyl 2-(Dodecylthiocarbonothioylthio)-2-methylpropanoate

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250829 1g In stock Shanghai, Shenzhen, Chengdu Inquiry
Batchno.20260331 250mg In stock Shanghai, Shenzhen Inquiry
Batchno.20250114 25g In stock Shanghai Inquiry
Batchno.20251109 5g In stock Shanghai Inquiry
  • Product code: ICTM3252
  • Purity/Analytical Methods: >95.0%(HPLC)
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1088555-95-6 / methyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate

Methyl 2-(Dodecylthiocarbonothioylthio)-2-methylpropanoate | RefChem:813709 | 689-461-2

Standard CAS: 1088555-95-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1088555-95-6
Multi CAS
No
Molecular Formula
C18H34O2S3
Molecular Weight
378.700000
Exact Mass
378.172094
SMILES
CCCCCCCCCCCCSC(=S)SC(C)(C)C(=O)OC
InChI
InChI=1S/C18H34O2S3/c1-5-6-7-8-9-10-11-12-13-14-15-22-17(21)23-18(2,3)16(19)20-4/h5-15H2,1-4H3
InChIKey
NHWLEOYMZVCNBC-UHFFFAOYSA-N
Synonyms
Methyl 2-(Dodecylthiocarbonothioylthio)-2-methylpropanoate RefChem:813709 689-461-2 Methyl 2-(dodecylthiocarbonothioylthio)-2-methylpropionate Methyl 2-(((dodecylthio)carbonothioyl)thio)-2-methylpropanoate

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.89
Rotatable bonds
13
H-bond acceptors
5
Molar refractivity
110.59
TPSA
26.3

LogP / Solubility

WLOGP
6.61
MLOGP
5.84
XLogP3
8.3
Consensus LogP
6.92
Log S (ESOL)
-5.49
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.44
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.17
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Flammable Irritant
Signal
Warning
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids] H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (97.5%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (97.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501

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