![Methyl 4-[(1,1-dioxothiolan-3-yl)carbamothioylsulfanylmethyl]benzoate structure](/static/products/5376/537680-88-9.webp)
Methyl 4-[(1,1-dioxothiolan-3-yl)carbamothioylsulfanylmethyl]benzoate
TL;DR: Methyl 4-[(1,1-dioxothiolan-3-yl)carbamothioylsulfanylmethyl]benzoate (CAS 537680-88-9) is a chemical compound with molecular formula C14H17NO4S3 and molecular weight 359.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-[(1,1-dioxothiolan-3-yl)carbamothioylsulfanylmethyl]benzoate
Also Known As: AB00685774-01, methyl 4-[(1,1-dioxothiolan-3-yl)carbamothioylsulfanylmethyl]benzoate, AS-871/41418463, methyl 4-({[(1,1-dioxo-1lambda6-thiolan-3-yl)carbamothioyl]sulfanyl}methyl)benzoate, F1230-0009
| Molecular Formula | C14H17NO4S3 |
|---|---|
| Molecular Weight | 359.03 g/mol |
| LogP | 1.768 |
| Topological Polar Surface Area | 72.47 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 359.03198 |
| Heavy Atoms | 22 |
| Complexity | 655.1705 |
Chemical Identifiers
| CAS Number | 537680-88-9 |
|---|---|
| SMILES | COC(=O)C1=CC=C(C=C1)CSC(=S)NC2CCS(=O)(=O)C2 |
Product Overview
Methyl 4-[(1,1-dioxothiolan-3-yl)carbamothioylsulfanylmethyl]benzoate (CAS 537680-88-9), with molecular formula C14H17NO4S3 and molecular weight 359.03 g/mol. IUPAC: methyl 4-[(1,1-dioxothiolan-3-yl)carbamothioylsulfanylmethyl]benzoate.
Chemical Property Profile of Methyl 4-[(1,1-dioxothiolan-3-yl)carbamothioylsulfanylmethyl]benzoate
Property Insights of Methyl 4-[(1,1-dioxothiolan-3-yl)carbamothioylsulfanylmethyl]benzoate
The XLogP value of 1.768 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 4-[(1,1-dioxothiolan-3-yl)carbamothioylsulfanylmethyl]benzoate. The TPSA of 72.47 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 4-[(1,1-dioxothiolan-3-yl)carbamothioylsulfanylmethyl]benzoate. Following Lipinski's Rule of Five, Methyl 4-[(1,1-dioxothiolan-3-yl)carbamothioylsulfanylmethyl]benzoate has 1 hydrogen bond donor(s) and 6 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 Methyl 4-[(1,1-dioxothiolan-3-yl)carbamothioylsulfanylmethyl]benzoate?
The CAS number of Methyl 4-[(1,1-dioxothiolan-3-yl)carbamothioylsulfanylmethyl]benzoate is 537680-88-9.
What is the molecular formula of Methyl 4-[(1,1-dioxothiolan-3-yl)carbamothioylsulfanylmethyl]benzoate?
The molecular formula of Methyl 4-[(1,1-dioxothiolan-3-yl)carbamothioylsulfanylmethyl]benzoate is C14H17NO4S3.
What is the molecular weight of Methyl 4-[(1,1-dioxothiolan-3-yl)carbamothioylsulfanylmethyl]benzoate?
The molecular weight of Methyl 4-[(1,1-dioxothiolan-3-yl)carbamothioylsulfanylmethyl]benzoate is 359.03 g/mol.
Where can I buy Methyl 4-[(1,1-dioxothiolan-3-yl)carbamothioylsulfanylmethyl]benzoate?
You can request a quote for Methyl 4-[(1,1-dioxothiolan-3-yl)carbamothioylsulfanylmethyl]benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 4-[(1,1-dioxothiolan-3-yl)carbamothioylsulfanylmethyl]benzoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 4-[(1,1-dioxothiolan-3-yl)carbamothioylsulfanylmethyl]benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.