5-[4-(1-methyltetrazol-5-yl)sulfanylbutanoyl]furan-2-carboxylic acid

C11H12N4O4S — CID 13138433

IUPAC5-[4-(1-methyltetrazol-5-yl)sulfanylbutanoyl]furan-2-carboxylic acid
SMILESCn1nnnc1SCCCC(=O)c1ccc(C(=O)O)o1
InChIInChI=1S/C11H12N4O4S/c1-15-11(12-13-14-15)20-6-2-3-7(16)8-4-5-9(19-8)10(17)18/h4-5H,2-3,6H2,1H3,(H,17,18)
InChIKeySBKJGZVXXDHURU-UHFFFAOYSA-N
MW296.31 g/mol
LogP1.26
Rot. Bonds7

About 5-[4-(1-methyltetrazol-5-yl)sulfanylbutanoyl]furan-2-carboxylic acid

5-[4-(1-methyltetrazol-5-yl)sulfanylbutanoyl]furan-2-carboxylic acid (PubChem CID 13138433) has the molecular formula C11H12N4O4S and a molecular weight of 296.31 g/mol. Its IUPAC name is 5-[4-(1-methyltetrazol-5-yl)sulfanylbutanoyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-(1-methyltetrazol-5-yl)sulfanylbutanoyl]furan-2-carboxylic acid
PubChem CID13138433
Molecular FormulaC11H12N4O4S
Molecular Weight296.31 g/mol
Exact Mass296.06
IUPAC Name5-[4-(1-methyltetrazol-5-yl)sulfanylbutanoyl]furan-2-carboxylic acid
SMILESCn1nnnc1SCCCC(=O)c1ccc(C(=O)O)o1
InChIInChI=1S/C11H12N4O4S/c1-15-11(12-13-14-15)20-6-2-3-7(16)8-4-5-9(19-8)10(17)18/h4-5H,2-3,6H2,1H3,(H,17,18)
InChIKeySBKJGZVXXDHURU-UHFFFAOYSA-N
XLogP1.26
TPSA111.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 51.26
H-Bond Donors ≤ 51
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 5-[4-(1-methyltetrazol-5-yl)sulfanylbutanoyl]furan-2-carboxylic acid?
The IUPAC name of 5-[4-(1-methyltetrazol-5-yl)sulfanylbutanoyl]furan-2-carboxylic acid (CID 13138433) is 5-[4-(1-methyltetrazol-5-yl)sulfanylbutanoyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[4-(1-methyltetrazol-5-yl)sulfanylbutanoyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[4-(1-methyltetrazol-5-yl)sulfanylbutanoyl]furan-2-carboxylic acid is Cn1nnnc1SCCCC(=O)c1ccc(C(=O)O)o1.
What is the InChIKey of 5-[4-(1-methyltetrazol-5-yl)sulfanylbutanoyl]furan-2-carboxylic acid?
The InChIKey is SBKJGZVXXDHURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4S/c1-15-11(12-13-14-15)20-6-2-3-7(16)8-4-5-9(19-8)10(17)18/h4-5H,2-3,6H2,1H3,(H,17,18).
What are the key properties of 5-[4-(1-methyltetrazol-5-yl)sulfanylbutanoyl]furan-2-carboxylic acid?
5-[4-(1-methyltetrazol-5-yl)sulfanylbutanoyl]furan-2-carboxylic acid has a molecular weight of 296.31 g/mol, XLogP of 1.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-methyltetrazol-5-yl)sulfanylbutanoyl]furan-2-carboxylic acid is sourced from PubChem (CID 13138433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).