CAS RN: 161404-76-8
2H-Thiopyran-3-carboxylicacid,tetrahydro-(9CI)
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS161404-76-8
- Purity/Analytical Methods: >99.0%
161404-76-8 / thiane-3-carboxylic acid
Basic Information
CAS
161404-76-8
Multi CAS
No
Molecular Formula
C6H10O2S
Molecular Weight
146.210000
Exact Mass
146.040151
SMILES
C1CC(CSC1)C(=O)O
InChI
InChI=1S/C6H10O2S/c7-6(8)5-2-1-3-9-4-5/h5H,1-4H2,(H,7,8)
InChIKey
DCMOTEAFHXHTAL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
37.68
TPSA
37.3
LogP / Solubility
WLOGP
1.21
MLOGP
1.06
XLogP3
0.9
Consensus LogP
1.06
Log S (ESOL)
-1.45
Class (ESOL)
Soluble
Log S (Ali)
-1.64
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.74
Class (SILICOS-IT)
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)
-2.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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