[email protected]
CAS 1224430-39-0 4-Hexylthiophene-2-carbonitrile molecular structure lightbox
CAS RN: 1224430-39-0

4-Hexylthiophene-2-carbonitrile

Product Availability

Choose a grade to view its available package options.

5 package records3 with current stock3 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250102 1g In stock Inquiry
Batchno.20260429 200mg In stock Inquiry
Batchno.20250520 50mg In stock Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260602 50mg Out of stock 8-10 business days Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250309 100mg Out of stock Inquiry
  • Product code: ICTH1503
  • Purity/Analytical Methods: >95.0%(GC)
GET A QUOTE

1224430-39-0 / 4-hexylthiophene-2-carbonitrile

Standard CAS: 1224430-39-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1224430-39-0
Multi CAS
No
Molecular Formula
C11H15NS
Molecular Weight
193.310000
Exact Mass
193.092521
SMILES
CCCCCCC1=CSC(=C1)C#N
InChI
InChI=1S/C11H15NS/c1-2-3-4-5-6-10-7-11(8-12)13-9-10/h7,9H,2-6H2,1H3
InChIKey
LFLOKABSZNAYLC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.55
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
56.88
TPSA
23.79

LogP / Solubility

WLOGP
3.74
MLOGP
3.29
XLogP3
4.6
Consensus LogP
3.88
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.85
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.62
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.24

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+H312+H332 (100%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501

Customers Also Viewed

Get In Touch

Contact Us