CAS RN: 5842-00-2
2-(BUTYLAMINO)ETHANETHIOL
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS5842-00-2
- Purity/Analytical Methods: >99.0%
5842-00-2 / 2-(butylamino)ethanethiol
Basic Information
CAS
5842-00-2
Multi CAS
Yes
Molecular Formula
C6H15NS
Molecular Weight
133.260000
Exact Mass
133.092521
InChI
InChI=1S/C6H15NS/c1-2-3-4-7-5-6-8/h7-8H,2-6H2,1H3
InChIKey
OUMFAUYLXGTBCX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
1
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
2
Molar refractivity
41.63
TPSA
12.03
LogP / Solubility
WLOGP
1.31
MLOGP
1.14
XLogP3
1.3
Consensus LogP
1.25
Log S (ESOL)
-1.16
Class (ESOL)
Soluble
Log S (Ali)
-1.6
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.21
Class (SILICOS-IT)
Moderately 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)
-2.61
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
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