![CAS 76078-72-3 6-[(Methylsulfonyl)thio]hexanoic Acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/76078-72-3.gif)
CAS RN: 76078-72-3
6-[(Methylsulfonyl)thio]hexanoic Acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250212 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS76078-72-3
- Purity/Analytical Methods: >99.0%
76078-72-3 / 6-methylsulfonylsulfanylhexanoic acid
Basic Information
CAS
76078-72-3
Multi CAS
No
Molecular Formula
C7H14O4S2
Molecular Weight
226.300000
Exact Mass
226.033351
InChI
InChI=1S/C7H14O4S2/c1-13(10,11)12-6-4-2-3-5-7(8)9/h2-6H2,1H3,(H,8,9)
InChIKey
FELVFSYUZJCULW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.86
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
1
Molar refractivity
53.41
TPSA
71.44
LogP / Solubility
WLOGP
1.32
MLOGP
1.17
XLogP3
0.6
Consensus LogP
1.03
Log S (ESOL)
-1.62
Class (ESOL)
Soluble
Log S (Ali)
-2.37
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.07
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)
-3.16
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
1.5
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