beta-(Spirocyanocyclopropyl)-thiochromanone
TL;DR: beta-(Spirocyanocyclopropyl)-thiochromanone (CAS 400083-19-4) is a chemical compound with molecular formula C12H9NOS and molecular weight 215.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-oxospiro[2H-thiochromene-3,2'-cyclopropane]-1'-carbonitrile
Also Known As: beta-(spirocyanocyclopropyl)-thiochromanone, 5E-926, 4-oxospiro[2H-thiochromene-3,2'-cyclopropane]-1'-carbonitrile, 4-oxo-2,4-dihydrospiro[1-benzothiopyran-3,1'-cyclopropane]-2'-carbonitrile
| Molecular Formula | C12H9NOS |
|---|---|
| Molecular Weight | 215.04 g/mol |
| LogP | 2.50488 |
| Topological Polar Surface Area | 40.86 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 215.04048 |
| Heavy Atoms | 15 |
| Complexity | 490.64066 |
Chemical Identifiers
| CAS Number | 400083-19-4 |
|---|---|
| SMILES | C1C(C12CSC3=CC=CC=C3C2=O)C#N |
Product Overview
beta-(Spirocyanocyclopropyl)-thiochromanone (CAS 400083-19-4), with molecular formula C12H9NOS and molecular weight 215.04 g/mol. IUPAC: 4-oxospiro[2H-thiochromene-3,2'-cyclopropane]-1'-carbonitrile.
Chemical Property Profile of beta-(Spirocyanocyclopropyl)-thiochromanone
Property Insights of beta-(Spirocyanocyclopropyl)-thiochromanone
The XLogP value of 2.50488 suggests moderate lipophilicity, balancing water solubility and membrane permeability for beta-(Spirocyanocyclopropyl)-thiochromanone. With a topological polar surface area (TPSA) of 40.86 Ų, beta-(Spirocyanocyclopropyl)-thiochromanone exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, beta-(Spirocyanocyclopropyl)-thiochromanone has 0 hydrogen bond donor(s) and 3 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 beta-(Spirocyanocyclopropyl)-thiochromanone?
The CAS number of beta-(Spirocyanocyclopropyl)-thiochromanone is 400083-19-4.
What is the molecular formula of beta-(Spirocyanocyclopropyl)-thiochromanone?
The molecular formula of beta-(Spirocyanocyclopropyl)-thiochromanone is C12H9NOS.
What is the molecular weight of beta-(Spirocyanocyclopropyl)-thiochromanone?
The molecular weight of beta-(Spirocyanocyclopropyl)-thiochromanone is 215.04 g/mol.
Where can I buy beta-(Spirocyanocyclopropyl)-thiochromanone?
You can request a quote for beta-(Spirocyanocyclopropyl)-thiochromanone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for beta-(Spirocyanocyclopropyl)-thiochromanone?
Yes, KEHONG BIO provides custom synthesis services for beta-(Spirocyanocyclopropyl)-thiochromanone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.