[email protected]
CAS 54812-86-1 3-Mercapto-2-butanol (mixture of isomers) molecular structure lightbox
CAS RN: 54812-86-1

3-Mercapto-2-butanol (mixture of isomers)

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260415 5g / 25g / 100g / 500g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: ICTM1843
  • Purity/Analytical Methods: >97.0%(GC)
GET A QUOTE

54812-86-1 / 3-sulfanylbutan-2-ol

Standard CAS: 54812-86-1 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
54812-86-1
Multi CAS
No
Molecular Formula
C4H10OS
Molecular Weight
106.190000
Exact Mass
106.045236
InChI
InChI=1S/C4H10OS/c1-3(5)4(2)6/h3-6H,1-2H3
InChIKey
MJQWABQELVFQJL-UHFFFAOYSA-N

Physical Properties

Density
1.010-1.017

Computed Properties

Structural Parameters

Heavy atom count
6
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
30.13
TPSA
20.23

LogP / Solubility

WLOGP
0.69
MLOGP
0.59
XLogP3
0.7
Consensus LogP
0.66
Log S (ESOL)
-0.86
Class (ESOL)
Very soluble
Log S (Ali)
-0.93
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.04
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)
-2.88

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
2.5

Customers Also Viewed

Get In Touch

Contact Us