4-Methoxybenzyl (1,1-dioxidotetrahydrothiophen-3-yl)carbamodithioate
TL;DR: 4-Methoxybenzyl (1,1-dioxidotetrahydrothiophen-3-yl)carbamodithioate (CAS 537680-87-8) is a chemical compound with molecular formula C13H17NO3S3 and molecular weight 331.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4-methoxyphenyl)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate
Also Known As: 4-methoxybenzyl (1,1-dioxidotetrahydrothiophen-3-yl)carbamodithioate, AS-871/41418462, F1230-0008, (4-methoxyphenyl)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate, 4-methoxybenzyl 1,1-dioxidotetrahydro-3-thienyldithiocarbamate
| Molecular Formula | C13H17NO3S3 |
|---|---|
| Molecular Weight | 331.04 g/mol |
| LogP | 1.99 |
| Topological Polar Surface Area | 55.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 331.03705 |
| Heavy Atoms | 20 |
| Complexity | 569.0291 |
Chemical Identifiers
| CAS Number | 537680-87-8 |
|---|---|
| SMILES | COC1=CC=C(C=C1)CSC(=S)NC2CCS(=O)(=O)C2 |
Product Overview
4-Methoxybenzyl (1,1-dioxidotetrahydrothiophen-3-yl)carbamodithioate (CAS 537680-87-8), with molecular formula C13H17NO3S3 and molecular weight 331.04 g/mol. IUPAC: (4-methoxyphenyl)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate.
Chemical Property Profile of 4-Methoxybenzyl (1,1-dioxidotetrahydrothiophen-3-yl)carbamodithioate
Property Insights of 4-Methoxybenzyl (1,1-dioxidotetrahydrothiophen-3-yl)carbamodithioate
The XLogP value of 1.99 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Methoxybenzyl (1,1-dioxidotetrahydrothiophen-3-yl)carbamodithioate. With a topological polar surface area (TPSA) of 55.4 Ų, 4-Methoxybenzyl (1,1-dioxidotetrahydrothiophen-3-yl)carbamodithioate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Methoxybenzyl (1,1-dioxidotetrahydrothiophen-3-yl)carbamodithioate has 1 hydrogen bond donor(s) and 5 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 4-Methoxybenzyl (1,1-dioxidotetrahydrothiophen-3-yl)carbamodithioate?
The CAS number of 4-Methoxybenzyl (1,1-dioxidotetrahydrothiophen-3-yl)carbamodithioate is 537680-87-8.
What is the molecular formula of 4-Methoxybenzyl (1,1-dioxidotetrahydrothiophen-3-yl)carbamodithioate?
The molecular formula of 4-Methoxybenzyl (1,1-dioxidotetrahydrothiophen-3-yl)carbamodithioate is C13H17NO3S3.
What is the molecular weight of 4-Methoxybenzyl (1,1-dioxidotetrahydrothiophen-3-yl)carbamodithioate?
The molecular weight of 4-Methoxybenzyl (1,1-dioxidotetrahydrothiophen-3-yl)carbamodithioate is 331.04 g/mol.
Where can I buy 4-Methoxybenzyl (1,1-dioxidotetrahydrothiophen-3-yl)carbamodithioate?
You can request a quote for 4-Methoxybenzyl (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 4-Methoxybenzyl (1,1-dioxidotetrahydrothiophen-3-yl)carbamodithioate?
Yes, KEHONG BIO provides custom synthesis services for 4-Methoxybenzyl (1,1-dioxidotetrahydrothiophen-3-yl)carbamodithioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.