CAS RN: 44860-68-6
3,5-DITHIA-1,7-HEPTANEDIOL
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock1 grade group
- Product code: starshine_CAS44860-68-6
- Purity/Analytical Methods: >99.0%
44860-68-6 / 2-(2-hydroxyethylsulfanylmethylsulfanyl)ethanol
Basic Information
CAS
44860-68-6
Multi CAS
Yes
Molecular Formula
C5H12O2S2
Molecular Weight
168.300000
Exact Mass
168.027872
InChI
InChI=1S/C5H12O2S2/c6-1-3-8-5-9-4-2-7/h6-7H,1-5H2
InChIKey
GAECBAMNQFGJIM-UHFFFAOYSA-N
Physical Properties
Physical Description
Liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
43.95
TPSA
40.46
LogP / Solubility
WLOGP
0.39
MLOGP
0.34
XLogP3
0.1
Consensus LogP
0.28
Log S (ESOL)
-0.74
Class (ESOL)
Very soluble
Log S (Ali)
-1.23
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.8
Class (SILICOS-IT)
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)
-3.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
-
N,N-DIISOPROPYLACRYLAMIDE
- CAS RN: 44975-46-4
- Product Code: starshine_CAS44975-46-4
- Purity/Analytical method: >99.0%
-
(R)-2-acetoxy-3-Methylbutanoic acid
- CAS RN: 44976-78-5
- Product Code: starshine_CAS44976-78-5
- Purity/Analytical method: >99.0%
-
DIISOPROPYLAMINO-ACETIC ACID
- CAS RN: 44976-83-2
- Product Code: starshine_CAS44976-83-2
- Purity/Analytical method: >99.0%
-
