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CAS 10193-96-1 Trimethylolpropane Tris(thioglycolate) molecular structure lightbox
CAS RN: 10193-96-1

Trimethylolpropane Tris(thioglycolate)

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4 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260428 100g Out of stock 8-10 business days Inquiry
Batchno.20250125 25g In stock Shanghai, Guangdong Inquiry
Batchno.20260407 5g In stock Shanghai, Shandong Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250619 5g Out of stock Inquiry
  • Product code: ICTT2633
  • Purity/Analytical Methods: >80.0%(GC)
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10193-96-1 / 2,2-bis[(2-sulfanylacetyl)oxymethyl]butyl 2-sulfanylacetate

Acetic acid, mercapto-, 2-ethyl-2-[[(mercaptoacetyl)oxy]methyl]-1,3-propanediyl ester | EINECS 233-480-7 | NSC 54090

Standard CAS: 10193-96-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
10193-96-1
Multi CAS
Yes
Molecular Formula
C12H20O6S3
Molecular Weight
356.500000
Exact Mass
356.042202
SMILES
CCC(COC(=O)CS)(COC(=O)CS)COC(=O)CS
InChI
InChI=1S/C12H20O6S3/c1-2-12(6-16-9(13)3-19,7-17-10(14)4-20)8-18-11(15)5-21/h19-21H,2-8H2,1H3
InChIKey
KAJBSGLXSREIHP-UHFFFAOYSA-N
Synonyms
Acetic acid, mercapto-, 2-ethyl-2-[[(mercaptoacetyl)oxy]methyl]-1,3-propanediyl ester EINECS 233-480-7 NSC 54090 2-Ethyl-2-(((mercaptoacetyl)oxy)methyl)-1,3-propanediyl bis(mercaptoacetate) Acetic acid, mercapto-, 2-ethyl-2-(((mercaptoacetyl)oxy)methyl)-1,3-propanediyl ester

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
0.75
Rotatable bonds
10
H-bond acceptors
9
H-bond donors
3
Molar refractivity
87.16
TPSA
78.9

LogP / Solubility

WLOGP
0.8
MLOGP
0.72
XLogP3
1.9
Consensus LogP
1.14
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.84
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)
-4.33

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (97.6%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (97.6%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (97.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (97.6%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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