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CAS 1049093-43-7 Dihydro-5,5-diMethyl-2H-thiopyran-3(4H)-one-1,1-dioxide molecular structure lightbox
CAS RN: 1049093-43-7

Dihydro-5,5-diMethyl-2H-thiopyran-3(4H)-one-1,1-dioxide

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Batchno.20260611 100mg Out of stock Inquiry
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  • Product code: starshine_CAS1049093-43-7
  • Purity/Analytical Methods: >99.0%
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1049093-43-7 / 5,5-dimethyl-1,1-dioxothian-3-one

DTXSID60657812 | 5,5-Dimethyl-1lambda~6~-thiane-1,1,3-trione | RefChem:298331

Standard CAS: 1049093-43-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1049093-43-7
Multi CAS
No
Molecular Formula
C7H12O3S
Molecular Weight
176.240000
Exact Mass
176.050715
SMILES
CC1(CC(=O)CS(=O)(=O)C1)C
InChI
InChI=1S/C7H12O3S/c1-7(2)3-6(8)4-11(9,10)5-7/h3-5H2,1-2H3
InChIKey
RULWVKKLHBPNMJ-UHFFFAOYSA-N
Synonyms
DTXSID60657812 5,5-Dimethyl-1lambda~6~-thiane-1,1,3-trione RefChem:298331 DTXCID60608561 Dihydro-5,5-dimethyl-2H-thiopyran-3(4H)-one-1,1-dioxide

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.86
H-bond acceptors
3
Molar refractivity
42.06
TPSA
51.21

LogP / Solubility

WLOGP
0.4
MLOGP
0.35
XLogP3
0.3
Consensus LogP
0.35
Log S (ESOL)
-1.18
Class (ESOL)
Soluble
Log S (Ali)
-1.29
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.14
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)
-3.51

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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