diethyl 2-[2-ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propyl]propanedioate

C17H26O6S3 — CID 135032604

IUPACdiethyl 2-[2-ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propyl]propanedioate
SMILESCCOC(=O)C(CC(CC1CCSC1=O)SC(=S)OCC)C(=O)OCC
InChIInChI=1S/C17H26O6S3/c1-4-21-14(18)13(15(19)22-5-2)10-12(26-17(24)23-6-3)9-11-7-8-25-16(11)20/h11-13H,4-10H2,1-3H3
InChIKeyUXGXOKWVQYIZED-UHFFFAOYSA-N
MW422.59 g/mol
LogP3.21
Rot. Bonds10

About diethyl 2-[2-ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propyl]propanedioate

diethyl 2-[2-ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propyl]propanedioate (PubChem CID 135032604) has the molecular formula C17H26O6S3 and a molecular weight of 422.59 g/mol. Its IUPAC name is diethyl 2-[2-ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propyl]propanedioate
PubChem CID135032604
Molecular FormulaC17H26O6S3
Molecular Weight422.59 g/mol
Exact Mass422.09
IUPAC Namediethyl 2-[2-ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propyl]propanedioate
SMILESCCOC(=O)C(CC(CC1CCSC1=O)SC(=S)OCC)C(=O)OCC
InChIInChI=1S/C17H26O6S3/c1-4-21-14(18)13(15(19)22-5-2)10-12(26-17(24)23-6-3)9-11-7-8-25-16(11)20/h11-13H,4-10H2,1-3H3
InChIKeyUXGXOKWVQYIZED-UHFFFAOYSA-N
XLogP3.21
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.59
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze diethyl 2-[2-ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propyl]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 5-(5-ethoxy-5-oxo-pentyl)-4-oxo-tetrahydrothiophene-3-carboxylate
CID 458301
Methyl 10-ethoxycarbothioylsulfanyl-11-(2-oxothiolan-3-yl)undecanoate
CID 135033070
2-Heptanthiol O O Ethyl-4-methylpentanoat
CID 162370838
Diethyl 4,5-diheptylthiolane-2,2-dicarboxylate
CID 18988212
Ethyl 2-ethoxycarbonyl9-oxa-12-thiatetradecanoate
CID 23372470
Methyl 5-(5-methoxy-5-oxopentyl)-4-oxothiolane-3-carboxylate
CID 54193725
1-Tert-butyl 7-ethyl 2-[(methylthio)acetyl]heptanedioate
CID 57481339
3-Methylsulfanylpropanoyl 2-(3-methylsulfanylpropanoyl)octanoate
CID 88013021
Ethyl 5-(thiolan-3-yl)pentanoate
CID 91510643
Ethyl 2-(2-methyl-5-propan-2-ylthiolan-2-yl)acetate
CID 141469365
Ethyl 3-cyclohexyl-2-methyl-3-oxo-2-(thiolan-1-ium-1-yl)propanoate
CID 145854193
Ethyl 4-oxo-5-propylthiolane-3-carboxylate
CID 148546050

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propyl]propanedioate?
The IUPAC name of diethyl 2-[2-ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propyl]propanedioate (CID 135032604) is diethyl 2-[2-ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propyl]propanedioate.
What is the SMILES notation for diethyl 2-[2-ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propyl]propanedioate?
The canonical SMILES for diethyl 2-[2-ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propyl]propanedioate is CCOC(=O)C(CC(CC1CCSC1=O)SC(=S)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propyl]propanedioate?
The InChIKey is UXGXOKWVQYIZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O6S3/c1-4-21-14(18)13(15(19)22-5-2)10-12(26-17(24)23-6-3)9-11-7-8-25-16(11)20/h11-13H,4-10H2,1-3H3.
What are the key properties of diethyl 2-[2-ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propyl]propanedioate?
diethyl 2-[2-ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propyl]propanedioate has a molecular weight of 422.59 g/mol, XLogP of 3.21, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propyl]propanedioate is sourced from PubChem (CID 135032604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).