1-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]cyclobutane-1-carboxylic acid

C10H9IN4O2S — CID 81167412

IUPAC1-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(n2nnnc2-c2csc(I)c2)CCC1
InChIInChI=1S/C10H9IN4O2S/c11-7-4-6(5-18-7)8-12-13-14-15(8)10(9(16)17)2-1-3-10/h4-5H,1-3H2,(H,16,17)
InChIKeyYXPQBWQIGJFHRB-UHFFFAOYSA-N
MW376.18 g/mol
LogP1.97
Rot. Bonds3

About 1-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]cyclobutane-1-carboxylic acid

1-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]cyclobutane-1-carboxylic acid (PubChem CID 81167412) has the molecular formula C10H9IN4O2S and a molecular weight of 376.18 g/mol. Its IUPAC name is 1-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]cyclobutane-1-carboxylic acid
PubChem CID81167412
Molecular FormulaC10H9IN4O2S
Molecular Weight376.18 g/mol
Exact Mass375.95
IUPAC Name1-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(n2nnnc2-c2csc(I)c2)CCC1
InChIInChI=1S/C10H9IN4O2S/c11-7-4-6(5-18-7)8-12-13-14-15(8)10(9(16)17)2-1-3-10/h4-5H,1-3H2,(H,16,17)
InChIKeyYXPQBWQIGJFHRB-UHFFFAOYSA-N
XLogP1.97
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.18
LogP ≤ 51.97
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 1-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]cyclobutane-1-carboxylic acid (CID 81167412) is 1-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]cyclobutane-1-carboxylic acid is O=C(O)C1(n2nnnc2-c2csc(I)c2)CCC1.
What is the InChIKey of 1-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]cyclobutane-1-carboxylic acid?
The InChIKey is YXPQBWQIGJFHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9IN4O2S/c11-7-4-6(5-18-7)8-12-13-14-15(8)10(9(16)17)2-1-3-10/h4-5H,1-3H2,(H,16,17).
What are the key properties of 1-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]cyclobutane-1-carboxylic acid?
1-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]cyclobutane-1-carboxylic acid has a molecular weight of 376.18 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81167412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).