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CAS 1599-23-1 3-Oxothietane 1,1-dioxide molecular structure lightbox
CAS RN: 1599-23-1

3-Oxothietane 1,1-dioxide

  • Product code: SSC-067883
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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: 0.25g
  • Available purity: ≥95%
  • 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 1599-23-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

1599-23-1 / 1,1-dioxothietan-3-one

Standard CAS: 1599-23-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1599-23-1
Multi CAS
No
Molecular Formula
C3H4O3S
Molecular Weight
120.130000
Exact Mass
119.988115
SMILES
C1C(=O)CS1(=O)=O
InChI
InChI=1S/C3H4O3S/c4-3-1-7(5,6)2-3/h1-2H2
InChIKey
AYVTTWZAVAGWEX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
0.67
H-bond acceptors
3
Molar refractivity
23.66
TPSA
51.21

LogP / Solubility

WLOGP
-1.02
MLOGP
-0.9
XLogP3
-0.8
Consensus LogP
-0.91
Log S (ESOL)
0.06
Class (ESOL)
Highly soluble
Log S (Ali)
0.19
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.4
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
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)
-4.17

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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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