ethyl 1-(3-ethylsulfonylpropyl)tetrazole-5-carboxylate

C9H16N4O4S — CID 79318403

IUPACethyl 1-(3-ethylsulfonylpropyl)tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1CCCS(=O)(=O)CC
InChIInChI=1S/C9H16N4O4S/c1-3-17-9(14)8-10-11-12-13(8)6-5-7-18(15,16)4-2/h3-7H2,1-2H3
InChIKeyRADKPJLJUWDSHT-UHFFFAOYSA-N
MW276.32 g/mol
LogP-0.33
Rot. Bonds7

About ethyl 1-(3-ethylsulfonylpropyl)tetrazole-5-carboxylate

ethyl 1-(3-ethylsulfonylpropyl)tetrazole-5-carboxylate (PubChem CID 79318403) has the molecular formula C9H16N4O4S and a molecular weight of 276.32 g/mol. Its IUPAC name is ethyl 1-(3-ethylsulfonylpropyl)tetrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-ethylsulfonylpropyl)tetrazole-5-carboxylate
PubChem CID79318403
Molecular FormulaC9H16N4O4S
Molecular Weight276.32 g/mol
Exact Mass276.09
IUPAC Nameethyl 1-(3-ethylsulfonylpropyl)tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1CCCS(=O)(=O)CC
InChIInChI=1S/C9H16N4O4S/c1-3-17-9(14)8-10-11-12-13(8)6-5-7-18(15,16)4-2/h3-7H2,1-2H3
InChIKeyRADKPJLJUWDSHT-UHFFFAOYSA-N
XLogP-0.33
TPSA104.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 1-(2-fluoroethyl)tetrazole-5-carboxylate
CID 80696635
ethyl 1-(3,3-dimethylbutyl)tetrazole-5-carboxylate
CID 79317604
ethyl 1-(3-methylbutyl)tetrazole-5-carboxylate
CID 79318083
ethyl 1-(3-phenylpropyl)tetrazole-5-carboxylate
CID 79318081
ethyl 1-(3-hydroxy-3-methylbutyl)tetrazole-5-carboxylate
CID 79355947
ethyl 1-[3-(2,2,2-trifluoroethoxy)propyl]tetrazole-5-carboxylate
CID 79317372
ethyl 1-[3-(carbamoylamino)-3-oxopropyl]tetrazole-5-carboxylate
CID 79317376
ethyl 1-(2-pyridin-4-ylethyl)tetrazole-5-carboxylate
CID 79317617
ethyl 1-[3-(oxolan-2-yl)propyl]tetrazole-5-carboxylate
CID 79318250
ethyl 1-[2-(4-methoxyphenyl)ethyl]tetrazole-5-carboxylate
CID 79318396
ethyl 1-(2-hydroxy-2-methylbutyl)tetrazole-5-carboxylate
CID 114497664
ethyl 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]tetrazole-5-carboxylate
CID 79318244

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-ethylsulfonylpropyl)tetrazole-5-carboxylate?
The IUPAC name of ethyl 1-(3-ethylsulfonylpropyl)tetrazole-5-carboxylate (CID 79318403) is ethyl 1-(3-ethylsulfonylpropyl)tetrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(3-ethylsulfonylpropyl)tetrazole-5-carboxylate?
The canonical SMILES for ethyl 1-(3-ethylsulfonylpropyl)tetrazole-5-carboxylate is CCOC(=O)c1nnnn1CCCS(=O)(=O)CC.
What is the InChIKey of ethyl 1-(3-ethylsulfonylpropyl)tetrazole-5-carboxylate?
The InChIKey is RADKPJLJUWDSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O4S/c1-3-17-9(14)8-10-11-12-13(8)6-5-7-18(15,16)4-2/h3-7H2,1-2H3.
What are the key properties of ethyl 1-(3-ethylsulfonylpropyl)tetrazole-5-carboxylate?
ethyl 1-(3-ethylsulfonylpropyl)tetrazole-5-carboxylate has a molecular weight of 276.32 g/mol, XLogP of -0.33, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-ethylsulfonylpropyl)tetrazole-5-carboxylate is sourced from PubChem (CID 79318403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).