(S)-(+)-3-Methyl-2-butyl isothiocyanate
TL;DR: (S)-(+)-3-Methyl-2-butyl isothiocyanate (CAS 745783-99-7) is a chemical compound with molecular formula C6H11NS and molecular weight 129.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S)-2-isothiocyanato-3-methylbutane
Also Known As: (S)-(+)-3-Methyl-2-butyl isothiocyanate, (2S)-2-ISOTHIOCYANATO-3-METHYLBUTANE, (S)-(+)-3-METHYL-2-BUTYLISOTHIOCYANATE
| Molecular Formula | C6H11NS |
|---|---|
| Molecular Weight | 129.06 g/mol |
| LogP | 2.1337 |
| Topological Polar Surface Area | 12.36 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 129.06122 |
| Heavy Atoms | 8 |
| Complexity | 103.09616 |
Chemical Identifiers
| CAS Number | 745783-99-7 |
|---|---|
| SMILES | C[C@@H](C(C)C)N=C=S |
Product Overview
(S)-(+)-3-Methyl-2-butyl isothiocyanate (CAS 745783-99-7), with molecular formula C6H11NS and molecular weight 129.06 g/mol. IUPAC: (2S)-2-isothiocyanato-3-methylbutane.
Chemical Property Profile of (S)-(+)-3-Methyl-2-butyl isothiocyanate
Property Insights of (S)-(+)-3-Methyl-2-butyl isothiocyanate
The XLogP value of 2.1337 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (S)-(+)-3-Methyl-2-butyl isothiocyanate. With a topological polar surface area (TPSA) of 12.36 Ų, (S)-(+)-3-Methyl-2-butyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, (S)-(+)-3-Methyl-2-butyl 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 (S)-(+)-3-Methyl-2-butyl isothiocyanate?
The CAS number of (S)-(+)-3-Methyl-2-butyl isothiocyanate is 745783-99-7.
What is the molecular formula of (S)-(+)-3-Methyl-2-butyl isothiocyanate?
The molecular formula of (S)-(+)-3-Methyl-2-butyl isothiocyanate is C6H11NS.
What is the molecular weight of (S)-(+)-3-Methyl-2-butyl isothiocyanate?
The molecular weight of (S)-(+)-3-Methyl-2-butyl isothiocyanate is 129.06 g/mol.
Where can I buy (S)-(+)-3-Methyl-2-butyl isothiocyanate?
You can request a quote for (S)-(+)-3-Methyl-2-butyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (S)-(+)-3-Methyl-2-butyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for (S)-(+)-3-Methyl-2-butyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.