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CAS RN: 120279-26-7
5,6-Dihydro-4-hydroxy-6-methyl-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide
Product Availability
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- Product code: starshine_CAS120279-26-7
- Purity/Analytical Methods: >99.0%
120279-26-7 / 4-hydroxy-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
RefChem:527420 | 4H-Thieno(2,3-b)thiopyran-2-sulfonamide, 5,6-dihydro-4-hydroxy-6-methyl-, 7,7-dioxide | 5,6-Dihydro-4-hydroxy-6-methyl-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide
Basic Information
CAS
120279-26-7
Multi CAS
No
Molecular Formula
C8H11NO5S3
Molecular Weight
297.400000
Exact Mass
296.979936
SMILES
CC1CC(C2=C(S1(=O)=O)SC(=C2)S(=O)(=O)N)O
InChI
InChI=1S/C8H11NO5S3/c1-4-2-6(10)5-3-7(17(9,13)14)15-8(5)16(4,11)12/h3-4,6,10H,2H2,1H3,(H2,9,13,14)
InChIKey
ZXSUWHJGLUHKPC-UHFFFAOYSA-N
Synonyms
RefChem:527420
4H-Thieno(2,3-b)thiopyran-2-sulfonamide, 5,6-dihydro-4-hydroxy-6-methyl-, 7,7-dioxide
5,6-Dihydro-4-hydroxy-6-methyl-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide
5,6-Dihydro-4H-4-Hydroxy-6-methyl thieno [2,3,b] thiopyran-2-sulfonamide-7,7-Dioxide
4-hydroxy-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
2
Molar refractivity
61.92
TPSA
114.53
LogP / Solubility
WLOGP
-0.01
MLOGP
0.01
XLogP3
-0.2
Consensus LogP
-0.07
Log S (ESOL)
-1.83
Class (ESOL)
Soluble
Log S (Ali)
-1.99
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.71
Class (SILICOS-IT)
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)
-4.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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