CAS RN: 497855-56-8
2-Methyl-4-nitrobenzenethiol
Product Availability
Choose a grade to view its available package options.
2 package records1 with current stock1 grade group
- Product code: LINM889060
497855-56-8 / 2-methyl-4-nitrobenzenethiol
Basic Information
CAS
497855-56-8
Multi CAS
No
Molecular Formula
C7H7NO2S
Molecular Weight
169.200000
Exact Mass
169.019750
InChI
InChI=1S/C7H7NO2S/c1-5-4-6(8(9)10)2-3-7(5)11/h2-4,11H,1H3
InChIKey
WIHVQTMIIWQQCX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
45.09
TPSA
43.14
LogP / Solubility
WLOGP
2.19
MLOGP
1.93
XLogP3
2.3
Consensus LogP
2.14
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.7
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)
-2.2
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
-
2-methyl-5-(prop-2-yn-1-yl)pyrimidine-4,6-diol, 97%(HPLC)
- CAS RN: 1204408-17-2
- Product Code: LINM926714
-
2-methyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
- CAS RN: 2246676-49-1
- Product Code: LINN908649
-
-
-
Benzoic acid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-5-methoxy- (9CI)
- CAS RN: 262614-64-2
- Product Code: SSC-123574
-
![CAS 2246676-49-1 2-methyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/2246676-49-1.png)
![CAS 262614-64-2 Benzoic acid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-5-methoxy- (9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/262614-64-2.png)
