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CAS 27817-67-0 Allyl Propyl Sulfide molecular structure lightbox
CAS RN: 27817-67-0

Allyl Propyl Sulfide

  • Product code: SSC-128183
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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: 5ml
  • 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 27817-67-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5ml ≥97% 0 Out of Stock Shanghai Inquiry

27817-67-0 / 1-prop-2-enylsulfanylpropane

Standard CAS: 27817-67-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
27817-67-0
Multi CAS
No
Molecular Formula
C6H12S
Molecular Weight
116.230000
Exact Mass
116.065972
SMILES
CCCSCC=C
InChI
InChI=1S/C6H12S/c1-3-5-7-6-4-2/h3H,1,4-6H2,2H3
InChIKey
JMLIYQJQKZYHDQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
0.67
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
37.81
TPSA
25.3000

LogP / Solubility

WLOGP
2.32
MLOGP
2.03
XLogP3
2.4
Consensus LogP
2.25
Log S (ESOL)
-1.76
Class (ESOL)
Soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.82
Class (SILICOS-IT)
Moderately 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)
-1.78

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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