[email protected]
CAS 112440-49-0 3-(Cyanomethyl)-2,4,5-trimethylthiophene molecular structure lightbox
CAS RN: 112440-49-0

3-(Cyanomethyl)-2,4,5-trimethylthiophene

Product Availability

Choose a grade to view its available package options.

3 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260421 100mg Out of stock Inquiry
Batchno.20250114 1g In stock Shenzhen Inquiry
Batchno.20260627 250mg Out of stock Inquiry
  • Product code: SSC-012876
GET A QUOTE
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
Request Bulk Quote

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 112440-49-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

112440-49-0 / 2-(2,4,5-trimethylthiophen-3-yl)acetonitrile

3-(Cyanomethyl)-2,4,5-trimethylthiophene | RefChem:494727 | 679-630-9

Standard CAS: 112440-49-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
112440-49-0
Multi CAS
No
Molecular Formula
C9H11NS
Molecular Weight
165.260000
Exact Mass
165.061221
SMILES
CC1=C(SC(=C1CC#N)C)C
InChI
InChI=1S/C9H11NS/c1-6-7(2)11-8(3)9(6)4-5-10/h4H2,1-3H3
InChIKey
GVRRCQCZKOPGDZ-UHFFFAOYSA-N
Synonyms
3-(Cyanomethyl)-2,4,5-trimethylthiophene RefChem:494727 679-630-9 2-(2,4,5-Trimethylthiophen-3-yl)acetonitrile MFCD00143113

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.44
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
47.85
TPSA
23.79

LogP / Solubility

WLOGP
2.74
MLOGP
2.41
XLogP3
2.4
Consensus LogP
2.52
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.13
Class (SILICOS-IT)
Poorly 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)
-1.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
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] 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] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
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