3-Benzylidenethiochroman-4-one
TL;DR: 3-Benzylidenethiochroman-4-one (CAS 87604-68-0) is a chemical compound with molecular formula C16H12OS and molecular weight 252.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-benzylidenethiochromen-4-one
Also Known As: 3-benzylidenethiochroman-4-one, 3-benzylidenethiochromen-4-one, 4H-1-Benzothiopyran-4-one, 2,3-dihydro-3-(phenylmethylene)-, 4H-1-Benzothiopyran-4-one, 2,3-dihydro-3-(phenylmethylene)-, (E)-
| Molecular Formula | C16H12OS |
|---|---|
| Molecular Weight | 252.06 g/mol |
| LogP | 3.9 |
| Topological Polar Surface Area | 42.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 252.06088 |
| Heavy Atoms | 18 |
| Complexity | 341.0 |
Chemical Identifiers
| CAS Number | 87604-68-0 |
|---|---|
| SMILES | C1C(=CC2=CC=CC=C2)C(=O)C3=CC=CC=C3S1 |
| InChIKey | WQEPLGCJMWZKFO-UHFFFAOYSA-N |
Product Overview
3-Benzylidenethiochroman-4-one (CAS 87604-68-0), with molecular formula C16H12OS and molecular weight 252.06 g/mol. IUPAC: 3-benzylidenethiochromen-4-one.
Chemical Property Profile of 3-Benzylidenethiochroman-4-one
Property Insights of 3-Benzylidenethiochroman-4-one
The XLogP value of 3.9 indicates that 3-Benzylidenethiochroman-4-one is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 42.4 Ų, 3-Benzylidenethiochroman-4-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Benzylidenethiochroman-4-one 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 3-Benzylidenethiochroman-4-one?
The CAS number of 3-Benzylidenethiochroman-4-one is 87604-68-0.
What is the molecular formula of 3-Benzylidenethiochroman-4-one?
The molecular formula of 3-Benzylidenethiochroman-4-one is C16H12OS.
What is the molecular weight of 3-Benzylidenethiochroman-4-one?
The molecular weight of 3-Benzylidenethiochroman-4-one is 252.06 g/mol.
Where can I buy 3-Benzylidenethiochroman-4-one?
You can request a quote for 3-Benzylidenethiochroman-4-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Benzylidenethiochroman-4-one?
Yes, KEHONG BIO provides custom synthesis services for 3-Benzylidenethiochroman-4-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.