2-(3-methylbutoxy)ethyl 3-(tetrazol-1-yl)thiophene-2-carboxylate

C13H18N4O3S — CID 60554745

IUPAC2-(3-methylbutoxy)ethyl 3-(tetrazol-1-yl)thiophene-2-carboxylate
SMILESCC(C)CCOCCOC(=O)c1sccc1-n1cnnn1
InChIInChI=1S/C13H18N4O3S/c1-10(2)3-5-19-6-7-20-13(18)12-11(4-8-21-12)17-9-14-15-16-17/h4,8-10H,3,5-7H2,1-2H3
InChIKeyUOKUFCZXBMSOKC-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.94
Rot. Bonds8

About 2-(3-methylbutoxy)ethyl 3-(tetrazol-1-yl)thiophene-2-carboxylate

2-(3-methylbutoxy)ethyl 3-(tetrazol-1-yl)thiophene-2-carboxylate (PubChem CID 60554745) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-(3-methylbutoxy)ethyl 3-(tetrazol-1-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Name2-(3-methylbutoxy)ethyl 3-(tetrazol-1-yl)thiophene-2-carboxylate
PubChem CID60554745
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name2-(3-methylbutoxy)ethyl 3-(tetrazol-1-yl)thiophene-2-carboxylate
SMILESCC(C)CCOCCOC(=O)c1sccc1-n1cnnn1
InChIInChI=1S/C13H18N4O3S/c1-10(2)3-5-19-6-7-20-13(18)12-11(4-8-21-12)17-9-14-15-16-17/h4,8-10H,3,5-7H2,1-2H3
InChIKeyUOKUFCZXBMSOKC-UHFFFAOYSA-N
XLogP1.94
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutoxy)ethyl 3-(tetrazol-1-yl)thiophene-2-carboxylate?
The IUPAC name of 2-(3-methylbutoxy)ethyl 3-(tetrazol-1-yl)thiophene-2-carboxylate (CID 60554745) is 2-(3-methylbutoxy)ethyl 3-(tetrazol-1-yl)thiophene-2-carboxylate.
What is the SMILES notation for 2-(3-methylbutoxy)ethyl 3-(tetrazol-1-yl)thiophene-2-carboxylate?
The canonical SMILES for 2-(3-methylbutoxy)ethyl 3-(tetrazol-1-yl)thiophene-2-carboxylate is CC(C)CCOCCOC(=O)c1sccc1-n1cnnn1.
What is the InChIKey of 2-(3-methylbutoxy)ethyl 3-(tetrazol-1-yl)thiophene-2-carboxylate?
The InChIKey is UOKUFCZXBMSOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-10(2)3-5-19-6-7-20-13(18)12-11(4-8-21-12)17-9-14-15-16-17/h4,8-10H,3,5-7H2,1-2H3.
What are the key properties of 2-(3-methylbutoxy)ethyl 3-(tetrazol-1-yl)thiophene-2-carboxylate?
2-(3-methylbutoxy)ethyl 3-(tetrazol-1-yl)thiophene-2-carboxylate has a molecular weight of 310.38 g/mol, XLogP of 1.94, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutoxy)ethyl 3-(tetrazol-1-yl)thiophene-2-carboxylate is sourced from PubChem (CID 60554745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).