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CAS 17277-59-7 Benzyl(2-methoxy-2-oxoethyl) sulfide molecular structure lightbox
CAS RN: 17277-59-7

Benzyl(2-methoxy-2-oxoethyl) sulfide

  • Product code: SSC-075903
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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 17277-59-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

17277-59-7 / methyl 2-benzylsulfanylacetate

Standard CAS: 17277-59-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17277-59-7
Multi CAS
No
Molecular Formula
C10H12O2S
Molecular Weight
196.270000
Exact Mass
196.055801
SMILES
COC(=O)CSCC1=CC=CC=C1
InChI
InChI=1S/C10H12O2S/c1-12-10(11)8-13-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKey
QQDHRVYAGDFBOI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
54.62
TPSA
26.3

LogP / Solubility

WLOGP
2.09
MLOGP
1.84
XLogP3
2.4
Consensus LogP
2.11
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.15
Class (SILICOS-IT)
Poorly 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)
-2.43

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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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