1-[5-(thian-2-yl)tetrazol-1-yl]cyclobutane-1-carboxylic acid

C11H16N4O2S — CID 81167679

IUPAC1-[5-(thian-2-yl)tetrazol-1-yl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(n2nnnc2C2CCCCS2)CCC1
InChIInChI=1S/C11H16N4O2S/c16-10(17)11(5-3-6-11)15-9(12-13-14-15)8-4-1-2-7-18-8/h8H,1-7H2,(H,16,17)
InChIKeyGDVBRVLPRKRUFT-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.60
Rot. Bonds3

About 1-[5-(thian-2-yl)tetrazol-1-yl]cyclobutane-1-carboxylic acid

1-[5-(thian-2-yl)tetrazol-1-yl]cyclobutane-1-carboxylic acid (PubChem CID 81167679) has the molecular formula C11H16N4O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is 1-[5-(thian-2-yl)tetrazol-1-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[5-(thian-2-yl)tetrazol-1-yl]cyclobutane-1-carboxylic acid
PubChem CID81167679
Molecular FormulaC11H16N4O2S
Molecular Weight268.34 g/mol
Exact Mass268.10
IUPAC Name1-[5-(thian-2-yl)tetrazol-1-yl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(n2nnnc2C2CCCCS2)CCC1
InChIInChI=1S/C11H16N4O2S/c16-10(17)11(5-3-6-11)15-9(12-13-14-15)8-4-1-2-7-18-8/h8H,1-7H2,(H,16,17)
InChIKeyGDVBRVLPRKRUFT-UHFFFAOYSA-N
XLogP1.60
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(thian-2-yl)tetrazol-1-yl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[5-(thian-2-yl)tetrazol-1-yl]cyclobutane-1-carboxylic acid (CID 81167679) is 1-[5-(thian-2-yl)tetrazol-1-yl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[5-(thian-2-yl)tetrazol-1-yl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[5-(thian-2-yl)tetrazol-1-yl]cyclobutane-1-carboxylic acid is O=C(O)C1(n2nnnc2C2CCCCS2)CCC1.
What is the InChIKey of 1-[5-(thian-2-yl)tetrazol-1-yl]cyclobutane-1-carboxylic acid?
The InChIKey is GDVBRVLPRKRUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2S/c16-10(17)11(5-3-6-11)15-9(12-13-14-15)8-4-1-2-7-18-8/h8H,1-7H2,(H,16,17).
What are the key properties of 1-[5-(thian-2-yl)tetrazol-1-yl]cyclobutane-1-carboxylic acid?
1-[5-(thian-2-yl)tetrazol-1-yl]cyclobutane-1-carboxylic acid has a molecular weight of 268.34 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(thian-2-yl)tetrazol-1-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81167679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).