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CAS 227456-27-1 3-Mercapto-2-methyl-1-pentanol (mixture of diastereoisomers) molecular structure lightbox
CAS RN: 227456-27-1

3-Mercapto-2-methyl-1-pentanol (mixture of diastereoisomers)

  • Product code: SSC-110853
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 227456-27-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

227456-27-1 / 2-methyl-3-sulfanylpentan-1-ol

Standard CAS: 227456-27-1 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
227456-27-1
Multi CAS
No
Molecular Formula
C6H14OS
Molecular Weight
134.240000
Exact Mass
134.076536
SMILES
CCC(C(C)CO)S
InChI
InChI=1S/C6H14OS/c1-3-6(8)5(2)4-7/h5-8H,3-4H2,1-2H3
InChIKey
HABNNYNSJFKZFE-UHFFFAOYSA-N

Physical Properties

Boiling Point
50.00 °C. @ 0.50 mm Hg
Density
0.985-0.995
Physical Description
Clear liquid; onion like aroma
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
39.31
TPSA
20.23

LogP / Solubility

WLOGP
1.32
MLOGP
1.16
XLogP3
1.6
Consensus LogP
1.36
Log S (ESOL)
-1.31
Class (ESOL)
Soluble
Log S (Ali)
-1.62
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.99
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)
-2.6

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

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