4-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]butanoic acid

C9H9IN4O2S — CID 79691037

IUPAC4-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]butanoic acid
SMILESO=C(O)CCCn1nnnc1-c1csc(I)c1
InChIInChI=1S/C9H9IN4O2S/c10-7-4-6(5-17-7)9-11-12-13-14(9)3-1-2-8(15)16/h4-5H,1-3H2,(H,15,16)
InChIKeyLAMRWQRCVPSDRJ-UHFFFAOYSA-N
MW364.17 g/mol
LogP1.87
Rot. Bonds5

About 4-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]butanoic acid

4-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]butanoic acid (PubChem CID 79691037) has the molecular formula C9H9IN4O2S and a molecular weight of 364.17 g/mol. Its IUPAC name is 4-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]butanoic acid
PubChem CID79691037
Molecular FormulaC9H9IN4O2S
Molecular Weight364.17 g/mol
Exact Mass363.95
IUPAC Name4-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]butanoic acid
SMILESO=C(O)CCCn1nnnc1-c1csc(I)c1
InChIInChI=1S/C9H9IN4O2S/c10-7-4-6(5-17-7)9-11-12-13-14(9)3-1-2-8(15)16/h4-5H,1-3H2,(H,15,16)
InChIKeyLAMRWQRCVPSDRJ-UHFFFAOYSA-N
XLogP1.87
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.17
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]butanoic acid?
The IUPAC name of 4-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]butanoic acid (CID 79691037) is 4-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]butanoic acid.
What is the SMILES notation for 4-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]butanoic acid?
The canonical SMILES for 4-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]butanoic acid is O=C(O)CCCn1nnnc1-c1csc(I)c1.
What is the InChIKey of 4-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]butanoic acid?
The InChIKey is LAMRWQRCVPSDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IN4O2S/c10-7-4-6(5-17-7)9-11-12-13-14(9)3-1-2-8(15)16/h4-5H,1-3H2,(H,15,16).
What are the key properties of 4-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]butanoic acid?
4-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]butanoic acid has a molecular weight of 364.17 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]butanoic acid is sourced from PubChem (CID 79691037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).