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CAS 116296-31-2 (UNDECYLTHIO)-ACETIC ACID molecular structure lightbox
CAS RN: 116296-31-2

(UNDECYLTHIO)-ACETIC ACID

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250215 2mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS116296-31-2
  • Purity/Analytical Methods: >99.0%
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116296-31-2 / 2-undecylsulfanylacetic acid

3-Thiatetradecanoic Acid | 2-undecylsulfanylacetic Acid | Acetic acid, 2-(undecylthio)-

Standard CAS: 116296-31-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
116296-31-2
Multi CAS
No
Molecular Formula
C13H26O2S
Molecular Weight
246.410000
Exact Mass
246.165351
SMILES
CCCCCCCCCCCSCC(=O)O
InChI
InChI=1S/C13H26O2S/c1-2-3-4-5-6-7-8-9-10-11-16-12-13(14)15/h2-12H2,1H3,(H,14,15)
InChIKey
CZSSKBQAJULWPY-UHFFFAOYSA-N
Synonyms
3-Thiatetradecanoic Acid 2-undecylsulfanylacetic Acid Acetic acid, 2-(undecylthio)- (undecylthio)-acetic acid 3-TDA

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.92
Rotatable bonds
12
H-bond acceptors
2
H-bond donors
1
Molar refractivity
72.19
TPSA
37.3

LogP / Solubility

WLOGP
4.34
MLOGP
3.82
XLogP3
5.5
Consensus LogP
4.55
Log S (ESOL)
-3.31
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.71
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.3
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.15

Drug-likeness / Medicinal Chemistry

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

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