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CAS 174827-44-2 2-(benzyloxy)ethanethioamide molecular structure lightbox
CAS RN: 174827-44-2

2-(benzyloxy)ethanethioamide

  • Product code: SSC-076687
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.05g, 0.1g, 0.25g, 1g, 5g, 10g
  • Available purity: >95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 174827-44-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.05g >95% 1 In Stock Shanghai Inquiry
0.1g >95% 1 In Stock Hong Kong Inquiry
0.25g >95% 1 In Stock Shanghai Inquiry
1g >95% 1 In Stock Hong Kong Inquiry
5g >95% 0 Out of Stock Beijing Inquiry
10g >95% 0 Out of Stock Hong Kong Inquiry

174827-44-2 / 2-phenylmethoxyethanethioamide

Standard CAS: 174827-44-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
174827-44-2
Multi CAS
No
Molecular Formula
C9H11NOS
Molecular Weight
181.260000
Exact Mass
181.056135
SMILES
C1=CC=C(C=C1)COCC(=S)N
InChI
InChI=1S/C9H11NOS/c10-9(12)7-11-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,12)
InChIKey
LROCVRUZMNKOTO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
52.88
TPSA
35.25

LogP / Solubility

WLOGP
1.49
MLOGP
1.31
XLogP3
1.1
Consensus LogP
1.3
Log S (ESOL)
-2.01
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.12
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.55
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)
-2.77

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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