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CAS 101714-41-4 Thiocyanic acid, 2-(3,4-dihydroxyphenyl)-2-oxoethyl ester (9CI) molecular structure lightbox
CAS RN: 101714-41-4

Thiocyanic acid, 2-(3,4-dihydroxyphenyl)-2-oxoethyl ester (9CI)

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  • Product code: starshine_CAS101714-41-4
  • Purity/Analytical Methods: >99.0%
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101714-41-4 / [2-(3,4-dihydroxyphenyl)-2-oxoethyl] thiocyanate

2-(Cyanosulfanyl)-1-(3,4-dihydroxyphenyl)ethan-1-one | RefChem:460399 | 808-327-8

Standard CAS: 101714-41-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
101714-41-4
Multi CAS
No
Molecular Formula
C9H7NO3S
Molecular Weight
209.220000
Exact Mass
209.014664
SMILES
C1=CC(=C(C=C1C(=O)CSC#N)O)O
InChI
InChI=1S/C9H7NO3S/c10-5-14-4-9(13)6-1-2-7(11)8(12)3-6/h1-3,11-12H,4H2
InChIKey
SVFLBLCWKKQKDW-UHFFFAOYSA-N
Synonyms
2-(Cyanosulfanyl)-1-(3,4-dihydroxyphenyl)ethan-1-one RefChem:460399 808-327-8 BiP inducer X 2-(3,4-dihydroxyphenyl)-2-oxoethyl thiocyanate

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
52.17
TPSA
81.32

LogP / Solubility

WLOGP
1.49
MLOGP
1.32
XLogP3
1.6
Consensus LogP
1.47
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.35
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
Class (SILICOS-IT)
Moderately 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)
-2.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H317 (97.4%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501

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