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CAS 77213-88-8 4-Pentyne-1-thiol molecular structure lightbox
CAS RN: 77213-88-8

4-Pentyne-1-thiol

  • Product code: SSC-186710
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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: 1g
  • 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 77213-88-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

77213-88-8 / pent-4-yne-1-thiol

Standard CAS: 77213-88-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
77213-88-8
Multi CAS
Yes
Molecular Formula
C5H8S
Molecular Weight
100.180000
Exact Mass
100.034671
InChI
InChI=1S/C5H8S/c1-2-3-4-5-6/h1,6H,3-5H2
InChIKey
ZKNNFPMQXFHRCN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
31.92
TPSA
1.0000

LogP / Solubility

WLOGP
1.33
MLOGP
1.16
XLogP3
1.4
Consensus LogP
1.3
Log S (ESOL)
-1.17
Class (ESOL)
Soluble
Log S (Ali)
-1.34
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.65
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)
-2.39

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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