C18H18ClNO2S.ClH.1/2H2O
TL;DR: C18H18ClNO2S.ClH.1/2H2O (CAS 125981-90-0) is a chemical compound with molecular formula C18H19Cl2NO2S and molecular weight 383.05136 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
3-chloro-10-[2-(dimethylamino)ethoxy]-5H-benzo[b][1]benzothiepin-6-one;hydrochloride
Also Known As: C18H18ClNO2S.ClH.1/2H2O, 2-Chloro-6-(2-dimethylaminoethoxy)dibenzo(b,f)thiepin-10(11H)-one hydrochloride hemihydrate, Dibenzo(b,f)thiepin-10(11H)-one, 2-chloro-6-(2-(dimethylamino)ethoxy)-, hydrochloride, hydrate (2:2:1), C18-H18-Cl-N-O2-S.Cl-H.1/2H2-O, 3-chloro-10-(2-dimethylaminoethyloxy)-5H-benzo[b][1]benzothiepin-6-one hydrochloride
Technical Specifications
| Molecular Formula | C18H19Cl2NO2S |
| Molecular Weight | 383.05136 g/mol |
| XLogP | 4.5922 |
| Topological Polar Surface Area (TPSA) | 54.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 383.05136 Da |
| Heavy Atoms | 24 |
| Complexity | 420.0 |
| SMILES | CN(C)CCOC1=CC=CC2=C1SC3=C(CC2=O)C=C(C=C3)Cl.Cl |
| InChIKey | KQWKDDJEORXKSX-UHFFFAOYSA-N |
Chemical Property Profile of C18H18ClNO2S.ClH.1/2H2O
Property Insights of C18H18ClNO2S.ClH.1/2H2O
The XLogP value of 4.5922 indicates that C18H18ClNO2S.ClH.1/2H2O is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 54.8 Ų, C18H18ClNO2S.ClH.1/2H2O exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, C18H18ClNO2S.ClH.1/2H2O has 1 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of C18H18ClNO2S.ClH.1/2H2O?
The CAS number of C18H18ClNO2S.ClH.1/2H2O is 125981-90-0.
What is the molecular formula of C18H18ClNO2S.ClH.1/2H2O?
The molecular formula of C18H18ClNO2S.ClH.1/2H2O is C18H19Cl2NO2S.
What is the molecular weight of C18H18ClNO2S.ClH.1/2H2O?
The molecular weight of C18H18ClNO2S.ClH.1/2H2O is 383.05136 g/mol.
Where can I buy C18H18ClNO2S.ClH.1/2H2O?
You can request a quote for C18H18ClNO2S.ClH.1/2H2O directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for C18H18ClNO2S.ClH.1/2H2O?
Yes, CoreyChem provides custom synthesis services for C18H18ClNO2S.ClH.1/2H2O and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.