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CAS 111247-76-8 3-(Methylsulfonyl)-1-propyne molecular structure lightbox
CAS RN: 111247-76-8

3-(Methylsulfonyl)-1-propyne

  • Product code: SSC-012077
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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: 0.1g, 0.25g, 1g, 5g
  • 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 111247-76-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 0 Out of Stock Shenzhen Inquiry
0.25g >95% 0 Out of Stock Hong Kong Inquiry
1g >95% 0 Out of Stock Shanghai Inquiry
5g >95% 0 Out of Stock Shenzhen Inquiry

111247-76-8 / 3-methylsulfonylprop-1-yne

3-(Methylsulfonyl)-1-propyne | 3-methanesulfonylprop-1-yne | 3-methylsulfonylprop-1-yne

Standard CAS: 111247-76-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
111247-76-8
Multi CAS
No
Molecular Formula
C4H6O2S
Molecular Weight
118.160000
Exact Mass
118.008851
SMILES
CS(=O)(=O)CC#C
InChI
InChI=1S/C4H6O2S/c1-3-4-7(2,5)6/h1H,4H2,2H3
InChIKey
ALPBMPMAKKNWNA-UHFFFAOYSA-N
Synonyms
3-(Methylsulfonyl)-1-propyne 3-methanesulfonylprop-1-yne 3-methylsulfonylprop-1-yne MFCD16295421 methyl propargyl sulfone

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
28.54
TPSA
34.14

LogP / Solubility

WLOGP
-0.34
MLOGP
-0.31
XLogP3
-0.3
Consensus LogP
-0.32
Log S (ESOL)
-0.3
Class (ESOL)
Very soluble
Log S (Ali)
-0.29
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.27
Class (SILICOS-IT)
Very 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)
-3.68

Drug-likeness / Medicinal Chemistry

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

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