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CAS 100943-46-2 5-HEXYL-THIOPHENE-2-CARBALDEHYDE molecular structure lightbox
CAS RN: 100943-46-2

5-HEXYL-THIOPHENE-2-CARBALDEHYDE

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251213 1g In stock Shanghai Inquiry
Batchno.20251231 1g / 5g Out of stock 5-7 business days Inquiry
Batchno.20251027 25g In stock Shanghai Inquiry
Batchno.20250223 5g In stock Shanghai, Shenzhen Inquiry
  • Product code: starshine_CAS100943-46-2
  • Purity/Analytical Methods: >99.0%
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100943-46-2 / 5-hexylthiophene-2-carbaldehyde

5-Hexylthiophene-2-carboxaldehyde | RefChem:536113 | 623-366-9

Standard CAS: 100943-46-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
100943-46-2
Multi CAS
No
Molecular Formula
C11H16OS
Molecular Weight
196.310000
Exact Mass
196.092186
SMILES
CCCCCCC1=CC=C(S1)C=O
InChI
InChI=1S/C11H16OS/c1-2-3-4-5-6-10-7-8-11(9-12)13-10/h7-9H,2-6H2,1H3
InChIKey
VWCAHBARARIQLV-UHFFFAOYSA-N
Synonyms
5-Hexylthiophene-2-carboxaldehyde RefChem:536113 623-366-9 5-hexylthiophene-2-carbaldehyde 2-Thiophenecarboxaldehyde, 5-hexyl-

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.55
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
57.55
TPSA
17.07

LogP / Solubility

WLOGP
3.68
MLOGP
3.24
XLogP3
4.2
Consensus LogP
3.71
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.71
Class (SILICOS-IT)
Slightly 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)
-1.3

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 Health Hazard
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H334 (100%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory] H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P233, P260, P264, P270, P271, P273, P284, P301+P317, P304+P340, P330, P342+P316, P403, and P501

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