3-Butenyl isothiocyanate
TL;DR: 3-Butenyl isothiocyanate (CAS 3386-97-8) is a chemical compound with molecular formula C5H7NS and molecular weight 113.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-isothiocyanatobut-1-ene
Also Known As: 3-Butenyl isothiocyanate, 4-isothiocyanatobut-1-ene, 1-Butene, 4-isothiocyanato-, Isothiocyanic Acid 3-Buten-1-yl Ester, 3-Buten-1-yl Isothiocyanate
| Molecular Formula | C5H7NS |
|---|---|
| Molecular Weight | 113.03 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 113.02992 |
| Heavy Atoms | 7 |
| Complexity | 92.0 |
| Boiling Point | 163.00 to 164.00 °C. @ 760.00 mm Hg |
| Density | 0.990-0.996 (20°) |
| Solubility | 0.46 mg/mL at 20 °C |
| Refractive Index | 1.520-1.526 |
Chemical Identifiers
| CAS Number | 3386-97-8 |
|---|---|
| SMILES | C=CCCN=C=S |
| InChIKey | SKIHGKNFJKJXPX-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Butenyl isothiocyanate (CAS 3386-97-8), with molecular formula C5H7NS and molecular weight 113.03 g/mol. IUPAC: 4-isothiocyanatobut-1-ene.
Chemical Property Profile of 3-Butenyl isothiocyanate
Property Insights of 3-Butenyl isothiocyanate
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Butenyl isothiocyanate. With a topological polar surface area (TPSA) of 44.5 Ų, 3-Butenyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Butenyl isothiocyanate has 0 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-Butenyl isothiocyanate?
The CAS number of 3-Butenyl isothiocyanate is 3386-97-8.
What is the molecular formula of 3-Butenyl isothiocyanate?
The molecular formula of 3-Butenyl isothiocyanate is C5H7NS.
What is the molecular weight of 3-Butenyl isothiocyanate?
The molecular weight of 3-Butenyl isothiocyanate is 113.03 g/mol.
Where can I buy 3-Butenyl isothiocyanate?
You can request a quote for 3-Butenyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Butenyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 3-Butenyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.