(1,3-Dioxooctahydro-4,7-epoxy-2-benzothiophen-5-yl)acetonitrile
TL;DR: (1,3-Dioxooctahydro-4,7-epoxy-2-benzothiophen-5-yl)acetonitrile (CAS 127311-94-8) is a chemical compound with molecular formula C10H9NO3S and molecular weight 223.03032 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2-[(1R,2S,6R,7S,8R)-3,5-dioxo-10-oxa-4-thiatricyclo[5.2.1.02,6]decan-8-yl]acetonitrile
Also Known As: 5-endo-(Cyanomethyl)endothall thioanhydride, (1,3-Dioxooctahydro-4,7-epoxy-2-benzothiophen-5-yl)acetonitrile, 4,7-Epoxybenzo(c)thiophene-5-acetonitrile, octahydro-1,3-dioxo-, (3a-alpha,4-beta,5-alpha,7-beta,7a-alpha)-, [(3aR,4S,5R,7R,7aS)-1,3-Dioxooctahydro-4,7-epoxy-2-benzothiophen-5-yl]acetonitrile
Technical Specifications
| Molecular Formula | C10H9NO3S |
| Molecular Weight | 223.03032 g/mol |
| XLogP | 0.0 |
| Topological Polar Surface Area (TPSA) | 92.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 1 |
| Exact Mass | 223.03032 Da |
| Heavy Atoms | 15 |
| Complexity | 399.0 |
| SMILES | C1[C@H]([C@H]2[C@H]3[C@@H]([C@@H]1O2)C(=O)SC3=O)CC#N |
| InChIKey | HXEYQZSAFYJJTA-PVFLNQBWSA-N |
Chemical Property Profile of (1,3-Dioxooctahydro-4,7-epoxy-2-benzothiophen-5-yl)acetonitrile
Property Insights of (1,3-Dioxooctahydro-4,7-epoxy-2-benzothiophen-5-yl)acetonitrile
The XLogP value of 0.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (1,3-Dioxooctahydro-4,7-epoxy-2-benzothiophen-5-yl)acetonitrile. The TPSA of 92.5 Ų falls within the moderate polarity range, balancing permeability and solubility for (1,3-Dioxooctahydro-4,7-epoxy-2-benzothiophen-5-yl)acetonitrile. Following Lipinski's Rule of Five, (1,3-Dioxooctahydro-4,7-epoxy-2-benzothiophen-5-yl)acetonitrile has 0 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of (1,3-Dioxooctahydro-4,7-epoxy-2-benzothiophen-5-yl)acetonitrile?
The CAS number of (1,3-Dioxooctahydro-4,7-epoxy-2-benzothiophen-5-yl)acetonitrile is 127311-94-8.
What is the molecular formula of (1,3-Dioxooctahydro-4,7-epoxy-2-benzothiophen-5-yl)acetonitrile?
The molecular formula of (1,3-Dioxooctahydro-4,7-epoxy-2-benzothiophen-5-yl)acetonitrile is C10H9NO3S.
What is the molecular weight of (1,3-Dioxooctahydro-4,7-epoxy-2-benzothiophen-5-yl)acetonitrile?
The molecular weight of (1,3-Dioxooctahydro-4,7-epoxy-2-benzothiophen-5-yl)acetonitrile is 223.03032 g/mol.
Where can I buy (1,3-Dioxooctahydro-4,7-epoxy-2-benzothiophen-5-yl)acetonitrile?
You can request a quote for (1,3-Dioxooctahydro-4,7-epoxy-2-benzothiophen-5-yl)acetonitrile directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for (1,3-Dioxooctahydro-4,7-epoxy-2-benzothiophen-5-yl)acetonitrile?
Yes, CoreyChem provides custom synthesis services for (1,3-Dioxooctahydro-4,7-epoxy-2-benzothiophen-5-yl)acetonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.