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CAS 1204245-29-3 1,2,3-Trithiane-4-pentanoic Acid molecular structure lightbox
CAS RN: 1204245-29-3

1,2,3-Trithiane-4-pentanoic Acid

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251103 25mg In stock Shanghai Inquiry
Batchno.20250701 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1204245-29-3
  • Purity/Analytical Methods: >99.0%
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1204245-29-3 / 5-(trithian-4-yl)pentanoic acid

1,2,3-Trithiane-4-pentanoic Acid | Thioctic acid EP Impurity A | 5-(trithian-4-yl)pentanoic acid

Standard CAS: 1204245-29-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1204245-29-3
Multi CAS
Yes
Molecular Formula
C8H14O2S3
Molecular Weight
238.400000
Exact Mass
238.015593
SMILES
C1CSSSC1CCCCC(=O)O
InChI
InChI=1S/C8H14O2S3/c9-8(10)4-2-1-3-7-5-6-11-13-12-7/h7H,1-6H2,(H,9,10)
InChIKey
NBMATVIMURBZTQ-UHFFFAOYSA-N
Synonyms
1,2,3-Trithiane-4-pentanoic Acid Thioctic acid EP Impurity A 5-(trithian-4-yl)pentanoic acid 6,8-Epitrithiooctanoic acid 5-(1,2,3-TRITHIAN-4-YL)PENTANOIC ACID

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.88
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
62.15
TPSA
37.3

LogP / Solubility

WLOGP
3.43
MLOGP
3.03
XLogP3
2.1
Consensus LogP
2.85
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.99
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.66
Class (SILICOS-IT)
Slightly 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)
-1.74

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
2

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