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CAS 86704-82-7 3-Ethoxybenzenethiol molecular structure lightbox
CAS RN: 86704-82-7

3-Ethoxybenzenethiol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250703 1g Out of stock 8-10 business days Inquiry
  • Product code: ICTE0701
  • Purity/Analytical Methods: >98.0%(GC)
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86704-82-7 / 3-ethoxybenzenethiol

Standard CAS: 86704-82-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
86704-82-7
Multi CAS
No
Molecular Formula
C8H10OS
Molecular Weight
154.230000
Exact Mass
154.045236
InChI
InChI=1S/C8H10OS/c1-2-9-7-4-3-5-8(10)6-7/h3-6,10H,2H2,1H3
InChIKey
RTJMJGJLVSKSEB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
44.86
TPSA
9.23

LogP / Solubility

WLOGP
2.37
MLOGP
2.08
XLogP3
2.5
Consensus LogP
2.32
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
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)
-1.98

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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