ethyl 5-(4-methylsulfonyloxybutyl)-1,3,4-thiadiazole-2-carboxylate

C10H16N2O5S2 — CID 118622139

IUPACethyl 5-(4-methylsulfonyloxybutyl)-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(CCCCOS(C)(=O)=O)s1
InChIInChI=1S/C10H16N2O5S2/c1-3-16-10(13)9-12-11-8(18-9)6-4-5-7-17-19(2,14)15/h3-7H2,1-2H3
InChIKeyMVXUBWKZSREEPT-UHFFFAOYSA-N
MW308.38 g/mol
LogP1.01
Rot. Bonds8

About ethyl 5-(4-methylsulfonyloxybutyl)-1,3,4-thiadiazole-2-carboxylate

ethyl 5-(4-methylsulfonyloxybutyl)-1,3,4-thiadiazole-2-carboxylate (PubChem CID 118622139) has the molecular formula C10H16N2O5S2 and a molecular weight of 308.38 g/mol. Its IUPAC name is ethyl 5-(4-methylsulfonyloxybutyl)-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-methylsulfonyloxybutyl)-1,3,4-thiadiazole-2-carboxylate
PubChem CID118622139
Molecular FormulaC10H16N2O5S2
Molecular Weight308.38 g/mol
Exact Mass308.05
IUPAC Nameethyl 5-(4-methylsulfonyloxybutyl)-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(CCCCOS(C)(=O)=O)s1
InChIInChI=1S/C10H16N2O5S2/c1-3-16-10(13)9-12-11-8(18-9)6-4-5-7-17-19(2,14)15/h3-7H2,1-2H3
InChIKeyMVXUBWKZSREEPT-UHFFFAOYSA-N
XLogP1.01
TPSA95.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(aminomethyl)-1,3,4-thiadiazole-2-carboxylate;hydrochloride
CID 146082356
ethyl 10-methylsulfonyloxydecanoate
CID 118671452
ethyl 5-propan-2-yl-1,3,4-thiadiazole-2-carboxylate
CID 59459549
ethyl 5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3,4-thiadiazole-2-carboxylate
CID 80605209
ethyl 5-[(2-methylpropan-2-yl)oxy]-1,3,4-thiadiazole-2-carboxylate
CID 80604960
chromium;4-methylsulfonyloxybutyl methanesulfonate
CID 174784786
ethyl 5-[2-(2-methoxyethoxy)ethoxy]-1,3,4-thiadiazole-2-carboxylate
CID 113426788
pentyl N-(5-pentyl-1,3,4-thiadiazol-2-yl)carbamate
CID 2207802
ethyl 5-(1-ethoxypropan-2-yloxy)-1,3,4-thiadiazole-2-carboxylate
CID 103487209
ethyl N-(5-butyl-1,3,4-thiadiazol-2-yl)carbamate
CID 121088928
ethyl 2-[3-(4-methylsulfonyloxybutyl)phenoxy]acetate
CID 91385390
ethyl 5-pent-1-ynyl-1,3,4-thiadiazole-2-carboxylate
CID 90325889

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-methylsulfonyloxybutyl)-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of ethyl 5-(4-methylsulfonyloxybutyl)-1,3,4-thiadiazole-2-carboxylate (CID 118622139) is ethyl 5-(4-methylsulfonyloxybutyl)-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(4-methylsulfonyloxybutyl)-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-(4-methylsulfonyloxybutyl)-1,3,4-thiadiazole-2-carboxylate is CCOC(=O)c1nnc(CCCCOS(C)(=O)=O)s1.
What is the InChIKey of ethyl 5-(4-methylsulfonyloxybutyl)-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is MVXUBWKZSREEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O5S2/c1-3-16-10(13)9-12-11-8(18-9)6-4-5-7-17-19(2,14)15/h3-7H2,1-2H3.
What are the key properties of ethyl 5-(4-methylsulfonyloxybutyl)-1,3,4-thiadiazole-2-carboxylate?
ethyl 5-(4-methylsulfonyloxybutyl)-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 308.38 g/mol, XLogP of 1.01, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-methylsulfonyloxybutyl)-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 118622139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).