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CAS 17249-79-5 2,3-Dichlorothiophene molecular structure lightbox
CAS RN: 17249-79-5

2,3-Dichlorothiophene

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  • Product code: starshine_CAS17249-79-5
  • Purity/Analytical Methods: >99.0%
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17249-79-5 / 2,3-dichlorothiophene

Standard CAS: 17249-79-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17249-79-5
Multi CAS
No
Molecular Formula
C4H2Cl2S
Molecular Weight
153.030000
Exact Mass
151.925427
SMILES
C1=CSC(=C1Cl)Cl
InChI
InChI=1S/C4H2Cl2S/c5-3-1-2-7-4(3)6/h1-2H
InChIKey
LVNVLQIXMBTMPH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Aromatic heavy atom count
5
H-bond acceptors
1
Molar refractivity
34.34
TPSA
28.2000

LogP / Solubility

WLOGP
3.05
MLOGP
2.68
XLogP3
3.2
Consensus LogP
2.98
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.02
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.19
Class (SILICOS-IT)
Poorly 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)
-1.48

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive Acute Toxic Health Hazard
Signal
Danger
GHS Hazard Statements
H301 (91.1%): Toxic if swallowed [Danger Acute toxicity, oral] H318 (88.9%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H334 (88.9%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]
Precautionary Statement Codes
P233, P260, P264, P264+P265, P270, P271, P280, P284, P301+P316, P304+P340, P305+P354+P338, P317, P321, P330, P342+P316, P403, P405, and P501

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