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CAS 111248-89-6 1,3-DIHYDRO-2,1-BENZISOTHIAZOLE 2,2-DIOXIDE molecular structure lightbox
CAS RN: 111248-89-6

1,3-DIHYDRO-2,1-BENZISOTHIAZOLE 2,2-DIOXIDE

  • Product code: SSC-012078
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 111248-89-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

111248-89-6 / 1,3-dihydro-2,1-benzothiazole 2,2-dioxide

1,3-dihydro-2,1-benzisothiazole 2,2-dioxide | RefChem:414437 | 867-388-9

Standard CAS: 111248-89-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
111248-89-6
Multi CAS
Yes
Molecular Formula
C7H7NO2S
Molecular Weight
169.200000
Exact Mass
169.019750
SMILES
C1C2=CC=CC=C2NS1(=O)=O
InChI
InChI=1S/C7H7NO2S/c9-11(10)5-6-3-1-2-4-7(6)8-11/h1-4,8H,5H2
InChIKey
OJWMDOIYUCEXNF-UHFFFAOYSA-N
Synonyms
1,3-dihydro-2,1-benzisothiazole 2,2-dioxide RefChem:414437 867-388-9 1,3-Dihydrobenzo[c]isothiazole 2,2-dioxide 1,3-dihydro-2,1-benzothiazole 2,2-dioxide

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
2
H-bond donors
1
Molar refractivity
42.69
TPSA
46.17

LogP / Solubility

WLOGP
0.94
MLOGP
0.83
XLogP3
0.5
Consensus LogP
0.76
Log S (ESOL)
-1.89
Class (ESOL)
Soluble
Log S (Ali)
-1.63
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.54
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)
-3.08

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)
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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