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CAS 1010836-46-0 (1,1-dioxo-1λ-thian-4-yl)methyl methanesulfonate molecular structure lightbox
CAS RN: 1010836-46-0

(1,1-dioxo-1λ-thian-4-yl)methyl methanesulfonate

  • Product code: SSC-001937
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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: ≥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 1010836-46-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1010836-46-0 / (1,1-dioxothian-4-yl)methyl methanesulfonate

(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)methyl methanesulfonate | (1,1-dioxo-1lambda-thian-4-yl)methyl methanesulfonate | MFCD22418506

Standard CAS: 1010836-46-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1010836-46-0
Multi CAS
Yes
Molecular Formula
C7H14O5S2
Molecular Weight
242.300000
Exact Mass
242.028266
SMILES
CS(=O)(=O)OCC1CCS(=O)(=O)CC1
InChI
InChI=1S/C7H14O5S2/c1-13(8,9)12-6-7-2-4-14(10,11)5-3-7/h7H,2-6H2,1H3
InChIKey
ZWKYFGFSMWFNTE-UHFFFAOYSA-N
Synonyms
(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)methyl methanesulfonate (1,1-dioxo-1lambda-thian-4-yl)methyl methanesulfonate MFCD22418506 (1,1-dioxothian-4-yl)methyl methanesulfonate (1,1-Dioxotetrahydrothiopyran-4-yl)methyl methanesulfonate

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
52.17
TPSA
77.51

LogP / Solubility

WLOGP
-0.21
MLOGP
-0.18
XLogP3
-0.2
Consensus LogP
-0.2
Log S (ESOL)
-1.01
Class (ESOL)
Soluble
Log S (Ali)
-1.39
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.42
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)
-4.35

Drug-likeness / Medicinal Chemistry

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

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