CAS RN: 5925-55-3
2-Methyl-2-propylbenzodithiolate
Product Availability
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2 package records2 with current stock2 grade groups
- Product code: starshine_CAS5925-55-3
- Purity/Analytical Methods: >99.0%
5925-55-3 / tert-butyl benzenecarbodithioate
Basic Information
CAS
5925-55-3
Multi CAS
No
Molecular Formula
C11H14S2
Molecular Weight
210.400000
Exact Mass
210.053693
InChI
InChI=1S/C11H14S2/c1-11(2,3)13-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKey
NNADJWNJTLVMSL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
65.49
TPSA
57.4000
LogP / Solubility
WLOGP
3.89
MLOGP
3.43
XLogP3
3.9
Consensus LogP
3.74
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.38
Class (SILICOS-IT)
Slightly soluble
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)
-1.24
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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