[email protected]
CAS 1053658-37-9 5-Mercaptopentanenitrile molecular structure lightbox
CAS RN: 1053658-37-9

5-Mercaptopentanenitrile

  • Product code: SSC-007125
GET A QUOTE
Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.05g, 0.1g, 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1053658-37-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.05g >95% 5 In Stock Beijing Inquiry
0.1g >95% 5 In Stock Beijing Inquiry
0.25g >95% 5 In Stock Beijing Inquiry
1g >95% 5 In Stock Shanghai Inquiry

1053658-37-9 / 5-sulfanylpentanenitrile

5-sulfanylpentanenitrile | DTXSID50621840 | RefChem:304886

Standard CAS: 1053658-37-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1053658-37-9
Multi CAS
No
Molecular Formula
C5H9NS
Molecular Weight
115.200000
Exact Mass
115.045570
SMILES
C(CCS)CC#N
InChI
InChI=1S/C5H9NS/c6-4-2-1-3-5-7/h7H,1-3,5H2
InChIKey
PABCJNLBWRWMLO-UHFFFAOYSA-N
Synonyms
5-sulfanylpentanenitrile DTXSID50621840 RefChem:304886 DTXCID40572594 4-CYANO-1-BUTANETHIOL

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
0.8
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
33.32
TPSA
23.79

LogP / Solubility

WLOGP
1.61
MLOGP
1.41
XLogP3
0.9
Consensus LogP
1.31
Log S (ESOL)
-1.37
Class (ESOL)
Soluble
Log S (Ali)
-1.67
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.11
Class (SILICOS-IT)
Moderately 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)
-2.28

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

Customers Also Viewed

Get In Touch

Contact Us