3-Fluorobenzyl (1,1-dioxidotetrahydrothiophen-3-yl)carbamodithioate
TL;DR: 3-Fluorobenzyl (1,1-dioxidotetrahydrothiophen-3-yl)carbamodithioate (CAS 537680-89-0) is a chemical compound with molecular formula C12H14FNO2S3 and molecular weight 319.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3-fluorophenyl)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate
Also Known As: 3-fluorobenzyl (1,1-dioxidotetrahydrothiophen-3-yl)carbamodithioate, AS-871/41418464, (3-fluorophenyl)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate, F1230-0010, 3-fluorobenzyl 1,1-dioxidotetrahydro-3-thienyldithiocarbamate
| Molecular Formula | C12H14FNO2S3 |
|---|---|
| Molecular Weight | 319.02 g/mol |
| LogP | 2.1205 |
| Topological Polar Surface Area | 46.17 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 319.01706 |
| Heavy Atoms | 19 |
| Complexity | 574.09216 |
Chemical Identifiers
| CAS Number | 537680-89-0 |
|---|---|
| SMILES | C1CS(=O)(=O)CC1NC(=S)SCC2=CC(=CC=C2)F |
Product Overview
3-Fluorobenzyl (1,1-dioxidotetrahydrothiophen-3-yl)carbamodithioate (CAS 537680-89-0), with molecular formula C12H14FNO2S3 and molecular weight 319.02 g/mol. IUPAC: (3-fluorophenyl)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate.
Chemical Property Profile of 3-Fluorobenzyl (1,1-dioxidotetrahydrothiophen-3-yl)carbamodithioate
Property Insights of 3-Fluorobenzyl (1,1-dioxidotetrahydrothiophen-3-yl)carbamodithioate
The XLogP value of 2.1205 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Fluorobenzyl (1,1-dioxidotetrahydrothiophen-3-yl)carbamodithioate. With a topological polar surface area (TPSA) of 46.17 Ų, 3-Fluorobenzyl (1,1-dioxidotetrahydrothiophen-3-yl)carbamodithioate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Fluorobenzyl (1,1-dioxidotetrahydrothiophen-3-yl)carbamodithioate 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
Frequently Asked Questions
What is the CAS number of 3-Fluorobenzyl (1,1-dioxidotetrahydrothiophen-3-yl)carbamodithioate?
The CAS number of 3-Fluorobenzyl (1,1-dioxidotetrahydrothiophen-3-yl)carbamodithioate is 537680-89-0.
What is the molecular formula of 3-Fluorobenzyl (1,1-dioxidotetrahydrothiophen-3-yl)carbamodithioate?
The molecular formula of 3-Fluorobenzyl (1,1-dioxidotetrahydrothiophen-3-yl)carbamodithioate is C12H14FNO2S3.
What is the molecular weight of 3-Fluorobenzyl (1,1-dioxidotetrahydrothiophen-3-yl)carbamodithioate?
The molecular weight of 3-Fluorobenzyl (1,1-dioxidotetrahydrothiophen-3-yl)carbamodithioate is 319.02 g/mol.
Where can I buy 3-Fluorobenzyl (1,1-dioxidotetrahydrothiophen-3-yl)carbamodithioate?
You can request a quote for 3-Fluorobenzyl (1,1-dioxidotetrahydrothiophen-3-yl)carbamodithioate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Fluorobenzyl (1,1-dioxidotetrahydrothiophen-3-yl)carbamodithioate?
Yes, KEHONG BIO provides custom synthesis services for 3-Fluorobenzyl (1,1-dioxidotetrahydrothiophen-3-yl)carbamodithioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.