Butene,1-isothiocyanato-(9CI)
TL;DR: Butene,1-isothiocyanato-(9CI) (CAS 34424-44-7) is a chemical compound with molecular formula CCC=CN=C=S 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-1-ene
Also Known As: Butene,1-isothiocyanato- (9CI)
| Molecular Formula | CCC=CN=C=S |
|---|---|
| Molecular Weight | 113.03 g/mol |
| LogP | 2.9 |
| 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 | 34424-44-7 |
|---|---|
| SMILES | CCC=CN=C=S |
| InChIKey | XDDPFUCCKIMFOG-UHFFFAOYSA-N |
Product Overview
Butene,1-isothiocyanato-(9CI) (CAS 34424-44-7), with molecular formula CCC=CN=C=S and molecular weight 113.03 g/mol. IUPAC: 1-isothiocyanatobut-1-ene.
Chemical Property Profile of Butene,1-isothiocyanato-(9CI)
Property Insights of Butene,1-isothiocyanato-(9CI)
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Butene,1-isothiocyanato-(9CI). With a topological polar surface area (TPSA) of 44.5 Ų, Butene,1-isothiocyanato-(9CI) exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Butene,1-isothiocyanato-(9CI) 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 Butene,1-isothiocyanato-(9CI)?
The CAS number of Butene,1-isothiocyanato-(9CI) is 34424-44-7.
What is the molecular formula of Butene,1-isothiocyanato-(9CI)?
The molecular formula of Butene,1-isothiocyanato-(9CI) is CCC=CN=C=S.
What is the molecular weight of Butene,1-isothiocyanato-(9CI)?
The molecular weight of Butene,1-isothiocyanato-(9CI) is 113.03 g/mol.
Where can I buy Butene,1-isothiocyanato-(9CI)?
You can request a quote for Butene,1-isothiocyanato-(9CI) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Butene,1-isothiocyanato-(9CI)?
Yes, KEHONG BIO provides custom synthesis services for Butene,1-isothiocyanato-(9CI) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.