(S)-methyl 2-isothiocyanato-4-methylpentanoate
TL;DR: (S)-methyl 2-isothiocyanato-4-methylpentanoate (CAS 206761-74-2) is a chemical compound with molecular formula C8H13NO2S and molecular weight 187.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-isothiocyanato-4-methylpentanoate
Also Known As: Methyl L-2-isothiocyanato-4-methylvalerate, methyl 2-isothiocyanato-4-methylpentanoate, methyl 2-isothiocyanato-4-methyl-pentanoate, (2s)-2-isothiocyanato-4-methyl-pentanoic acid methyl ester, J2.451.995C
| Molecular Formula | C8H13NO2S |
|---|---|
| Molecular Weight | 187.07 g/mol |
| LogP | 1.6769 |
| Topological Polar Surface Area | 38.66 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 187.0667 |
| Heavy Atoms | 12 |
| Complexity | 197.23454 |
Chemical Identifiers
| CAS Number | 206761-74-2 |
|---|---|
| SMILES | CC(C)CC(C(=O)OC)N=C=S |
Product Overview
(S)-methyl 2-isothiocyanato-4-methylpentanoate (CAS 206761-74-2), with molecular formula C8H13NO2S and molecular weight 187.07 g/mol. IUPAC: methyl 2-isothiocyanato-4-methylpentanoate.
Chemical Property Profile of (S)-methyl 2-isothiocyanato-4-methylpentanoate
Property Insights of (S)-methyl 2-isothiocyanato-4-methylpentanoate
The XLogP value of 1.6769 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (S)-methyl 2-isothiocyanato-4-methylpentanoate. With a topological polar surface area (TPSA) of 38.66 Ų, (S)-methyl 2-isothiocyanato-4-methylpentanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, (S)-methyl 2-isothiocyanato-4-methylpentanoate has 0 hydrogen bond donor(s) and 4 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)-methyl 2-isothiocyanato-4-methylpentanoate?
The CAS number of (S)-methyl 2-isothiocyanato-4-methylpentanoate is 206761-74-2.
What is the molecular formula of (S)-methyl 2-isothiocyanato-4-methylpentanoate?
The molecular formula of (S)-methyl 2-isothiocyanato-4-methylpentanoate is C8H13NO2S.
What is the molecular weight of (S)-methyl 2-isothiocyanato-4-methylpentanoate?
The molecular weight of (S)-methyl 2-isothiocyanato-4-methylpentanoate is 187.07 g/mol.
Where can I buy (S)-methyl 2-isothiocyanato-4-methylpentanoate?
You can request a quote for (S)-methyl 2-isothiocyanato-4-methylpentanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (S)-methyl 2-isothiocyanato-4-methylpentanoate?
Yes, KEHONG BIO provides custom synthesis services for (S)-methyl 2-isothiocyanato-4-methylpentanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.