[5-(5-methylsulfanylfuran-2-yl)tetrazol-1-yl] acetate

C8H8N4O3S — CID 19427366

IUPAC[5-(5-methylsulfanylfuran-2-yl)tetrazol-1-yl] acetate
SMILESCSc1ccc(-c2nnnn2OC(C)=O)o1
InChIInChI=1S/C8H8N4O3S/c1-5(13)15-12-8(9-10-11-12)6-3-4-7(14-6)16-2/h3-4H,1-2H3
InChIKeyCDQLQQGHTYARRQ-UHFFFAOYSA-N
MW240.24 g/mol
LogP0.63
Rot. Bonds3

About [5-(5-methylsulfanylfuran-2-yl)tetrazol-1-yl] acetate

[5-(5-methylsulfanylfuran-2-yl)tetrazol-1-yl] acetate (PubChem CID 19427366) has the molecular formula C8H8N4O3S and a molecular weight of 240.24 g/mol. Its IUPAC name is [5-(5-methylsulfanylfuran-2-yl)tetrazol-1-yl] acetate.

Molecular Properties

Compound Name[5-(5-methylsulfanylfuran-2-yl)tetrazol-1-yl] acetate
PubChem CID19427366
Molecular FormulaC8H8N4O3S
Molecular Weight240.24 g/mol
Exact Mass240.03
IUPAC Name[5-(5-methylsulfanylfuran-2-yl)tetrazol-1-yl] acetate
SMILESCSc1ccc(-c2nnnn2OC(C)=O)o1
InChIInChI=1S/C8H8N4O3S/c1-5(13)15-12-8(9-10-11-12)6-3-4-7(14-6)16-2/h3-4H,1-2H3
InChIKeyCDQLQQGHTYARRQ-UHFFFAOYSA-N
XLogP0.63
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.24
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(5-methylsulfanylfuran-2-yl)tetrazol-1-yl] acetate?
The IUPAC name of [5-(5-methylsulfanylfuran-2-yl)tetrazol-1-yl] acetate (CID 19427366) is [5-(5-methylsulfanylfuran-2-yl)tetrazol-1-yl] acetate.
What is the SMILES notation for [5-(5-methylsulfanylfuran-2-yl)tetrazol-1-yl] acetate?
The canonical SMILES for [5-(5-methylsulfanylfuran-2-yl)tetrazol-1-yl] acetate is CSc1ccc(-c2nnnn2OC(C)=O)o1.
What is the InChIKey of [5-(5-methylsulfanylfuran-2-yl)tetrazol-1-yl] acetate?
The InChIKey is CDQLQQGHTYARRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O3S/c1-5(13)15-12-8(9-10-11-12)6-3-4-7(14-6)16-2/h3-4H,1-2H3.
What are the key properties of [5-(5-methylsulfanylfuran-2-yl)tetrazol-1-yl] acetate?
[5-(5-methylsulfanylfuran-2-yl)tetrazol-1-yl] acetate has a molecular weight of 240.24 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-methylsulfanylfuran-2-yl)tetrazol-1-yl] acetate is sourced from PubChem (CID 19427366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).