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CAS 18979-80-1 Phenol, 4-(propylthio)- molecular structure lightbox
CAS RN: 18979-80-1

Phenol, 4-(propylthio)-

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250906 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS18979-80-1
  • Purity/Analytical Methods: >99.0%
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18979-80-1 / 4-propylsulfanylphenol

Standard CAS: 18979-80-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18979-80-1
Multi CAS
No
Molecular Formula
C9H12OS
Molecular Weight
168.260000
Exact Mass
168.060886
SMILES
CCCSC1=CC=C(C=C1)O
InChI
InChI=1S/C9H12OS/c1-2-7-11-9-5-3-8(10)4-6-9/h3-6,10H,2,7H2,1H3
InChIKey
SPWHEQZSUUTOHK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.12
TPSA
20.23

LogP / Solubility

WLOGP
2.89
MLOGP
2.54
XLogP3
3
Consensus LogP
2.81
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
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)
-1.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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