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CAS 548740-99-4 (+/-)-3-MERCAPTO-1-PENTANOL molecular structure lightbox
CAS RN: 548740-99-4

(+/-)-3-MERCAPTO-1-PENTANOL

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250214 25mg / 50mg / 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS548740-99-4
  • Purity/Analytical Methods: >99.0%
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548740-99-4 / 3-sulfanylpentan-1-ol

Standard CAS: 548740-99-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
548740-99-4
Multi CAS
No
Molecular Formula
C5H12OS
Molecular Weight
120.220000
Exact Mass
120.060886
InChI
InChI=1S/C5H12OS/c1-2-5(7)3-4-6/h5-7H,2-4H2,1H3
InChIKey
PRJACVDGNSZBLE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
34.77
TPSA
20.23

LogP / Solubility

WLOGP
1.08
MLOGP
0.94
XLogP3
1.1
Consensus LogP
1.04
Log S (ESOL)
-1.07
Class (ESOL)
Soluble
Log S (Ali)
-1.32
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.7
Class (SILICOS-IT)
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)
-2.69

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
2

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