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CAS 3698-95-1 Methyl n-Octyl Sulfide molecular structure lightbox
CAS RN: 3698-95-1

Methyl n-Octyl Sulfide

  • Product code: SSC-144279
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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: 25ml
  • 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 3698-95-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
25ml ＞97% 0 Out of Stock Beijing Inquiry

3698-95-1 / 1-methylsulfanyloctane

Standard CAS: 3698-95-1 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
3698-95-1
Multi CAS
Yes
Molecular Formula
C9H20S
Molecular Weight
160.320000
Exact Mass
160.128572
InChI
InChI=1S/C9H20S/c1-3-4-5-6-7-8-9-10-2/h3-9H2,1-2H3
InChIKey
AHCJTMBRROLNHV-UHFFFAOYSA-N

Physical Properties

Density
0.840-0.860 (20°)
Physical Description
Colorless liquid with an unpleasant odor; Clear colourless liquid; Pungent unpleasant odour
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
1
Rotatable bonds
7
H-bond acceptors
1
Molar refractivity
51.76
TPSA
25.3000

LogP / Solubility

WLOGP
3.71
MLOGP
3.26
XLogP3
4.8
Consensus LogP
3.92
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.62
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
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)
-1.06

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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