2-Butene, 1-isothiocyanato-
TL;DR: 2-Butene, 1-isothiocyanato- (CAS 2253-93-2) 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.
1-isothiocyanatobut-2-ene
Also Known As: crotylisothiocyanate, 2-Butene, 1-isothiocyanato-, 2-Butene,1-isothiocyanato, 1-ISOTHIOCYANATOBUT-2-ENE, Isothiocyanic acid, 2-butenyl ester
| Molecular Formula | C5H7NS |
|---|---|
| Molecular Weight | 113.03 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 113.02992 |
| Heavy Atoms | 7 |
| Complexity | 101.0 |
Chemical Identifiers
| CAS Number | 2253-93-2 |
|---|---|
| SMILES | CC=CCN=C=S |
| InChIKey | UGEDVXMHNFVZKR-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Butene, 1-isothiocyanato- (CAS 2253-93-2), with molecular formula C5H7NS and molecular weight 113.03 g/mol. IUPAC: 1-isothiocyanatobut-2-ene.
Chemical Property Profile of 2-Butene, 1-isothiocyanato-
Property Insights of 2-Butene, 1-isothiocyanato-
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Butene, 1-isothiocyanato-. With a topological polar surface area (TPSA) of 44.5 Ų, 2-Butene, 1-isothiocyanato- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Butene, 1-isothiocyanato- 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 2-Butene, 1-isothiocyanato-?
The CAS number of 2-Butene, 1-isothiocyanato- is 2253-93-2.
What is the molecular formula of 2-Butene, 1-isothiocyanato-?
The molecular formula of 2-Butene, 1-isothiocyanato- is C5H7NS.
What is the molecular weight of 2-Butene, 1-isothiocyanato-?
The molecular weight of 2-Butene, 1-isothiocyanato- is 113.03 g/mol.
Where can I buy 2-Butene, 1-isothiocyanato-?
You can request a quote for 2-Butene, 1-isothiocyanato- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Butene, 1-isothiocyanato-?
Yes, KEHONG BIO provides custom synthesis services for 2-Butene, 1-isothiocyanato- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.