3a-Methylhexahydro-4,7-epoxy-2-benzothiophene-1,3-dione
TL;DR: 3a-Methylhexahydro-4,7-epoxy-2-benzothiophene-1,3-dione (CAS 127311-83-5) is a chemical compound with molecular formula C9H10O3S and molecular weight 198.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1S,2R,6S,7R)-2-methyl-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione
Also Known As: 3a-Methyl-4,7-hexahydroepoxybenzo(c)thiophene-1,3-dione (3a-alpha,4-beta,7-beta,7a-alpha)-, 3a-Methylhexahydro-4,7-epoxy-2-benzothiophene-1,3-dione, 4,7-Epoxybenzo(c)thiophene-1,3-dione, hexahydro-3a-methyl-, (3a-alpha,4-beta,7-beta,7a-alpha)-, (3aR,4S,7R,7aS)-3a-Methylhexahydro-4,7-epoxy-2-benzothiophene-1,3-dione, RefChem:1068877
| Molecular Formula | C9H10O3S |
|---|---|
| Molecular Weight | 198.04 g/mol |
| LogP | 0.9701 |
| Topological Polar Surface Area | 43.37 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 0 |
| Exact Mass | 198.03506 |
| Heavy Atoms | 13 |
| Complexity | 313.9817 |
Chemical Identifiers
| CAS Number | 127311-83-5 |
|---|---|
| SMILES | C[C@]12[C@@H]3CC[C@H]([C@H]1C(=O)SC2=O)O3 |
Product Overview
3a-Methylhexahydro-4,7-epoxy-2-benzothiophene-1,3-dione (CAS 127311-83-5), with molecular formula C9H10O3S and molecular weight 198.04 g/mol. IUPAC: (1S,2R,6S,7R)-2-methyl-10-oxa-4-thiatricyclo[5.2.1.02,6]decane-3,5-dione.
Chemical Property Profile of 3a-Methylhexahydro-4,7-epoxy-2-benzothiophene-1,3-dione
Property Insights of 3a-Methylhexahydro-4,7-epoxy-2-benzothiophene-1,3-dione
The XLogP value of 0.9701 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3a-Methylhexahydro-4,7-epoxy-2-benzothiophene-1,3-dione. With a topological polar surface area (TPSA) of 43.37 Ų, 3a-Methylhexahydro-4,7-epoxy-2-benzothiophene-1,3-dione exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3a-Methylhexahydro-4,7-epoxy-2-benzothiophene-1,3-dione 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 3a-Methylhexahydro-4,7-epoxy-2-benzothiophene-1,3-dione?
The CAS number of 3a-Methylhexahydro-4,7-epoxy-2-benzothiophene-1,3-dione is 127311-83-5.
What is the molecular formula of 3a-Methylhexahydro-4,7-epoxy-2-benzothiophene-1,3-dione?
The molecular formula of 3a-Methylhexahydro-4,7-epoxy-2-benzothiophene-1,3-dione is C9H10O3S.
What is the molecular weight of 3a-Methylhexahydro-4,7-epoxy-2-benzothiophene-1,3-dione?
The molecular weight of 3a-Methylhexahydro-4,7-epoxy-2-benzothiophene-1,3-dione is 198.04 g/mol.
Where can I buy 3a-Methylhexahydro-4,7-epoxy-2-benzothiophene-1,3-dione?
You can request a quote for 3a-Methylhexahydro-4,7-epoxy-2-benzothiophene-1,3-dione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3a-Methylhexahydro-4,7-epoxy-2-benzothiophene-1,3-dione?
Yes, KEHONG BIO provides custom synthesis services for 3a-Methylhexahydro-4,7-epoxy-2-benzothiophene-1,3-dione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.