CAS RN: 6294-31-1
DI-N-HEXYL SULFIDE
Product Availability
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS6294-31-1
- Purity/Analytical Methods: >99.0%
6294-31-1 / 1-hexylsulfanylhexane
Basic Information
CAS
6294-31-1
Multi CAS
Yes
Molecular Formula
C12H26S
Molecular Weight
202.400000
Exact Mass
202.175522
InChI
InChI=1S/C12H26S/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-12H2,1-2H3
InChIKey
LHNRHYOMDUJLLM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
1
Rotatable bonds
10
H-bond acceptors
1
Molar refractivity
65.61
TPSA
25.3000
LogP / Solubility
WLOGP
4.88
MLOGP
4.29
XLogP3
5.5
Consensus LogP
4.89
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.74
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.23
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)
-0.49
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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