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

C8H12N4O4S — CID 139740830

IUPAC4-[5-(1-carboxyethylsulfanyl)tetrazol-1-yl]butanoic acid
SMILESCC(Sc1nnnn1CCCC(=O)O)C(=O)O
InChIInChI=1S/C8H12N4O4S/c1-5(7(15)16)17-8-9-10-11-12(8)4-2-3-6(13)14/h5H,2-4H2,1H3,(H,13,14)(H,15,16)
InChIKeyZHYOXNJYWJLTHG-UHFFFAOYSA-N
MW260.27 g/mol
LogP0.10
Rot. Bonds7

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

4-[5-(1-carboxyethylsulfanyl)tetrazol-1-yl]butanoic acid (PubChem CID 139740830) has the molecular formula C8H12N4O4S and a molecular weight of 260.27 g/mol. Its IUPAC name is 4-[5-(1-carboxyethylsulfanyl)tetrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-(1-carboxyethylsulfanyl)tetrazol-1-yl]butanoic acid
PubChem CID139740830
Molecular FormulaC8H12N4O4S
Molecular Weight260.27 g/mol
Exact Mass260.06
IUPAC Name4-[5-(1-carboxyethylsulfanyl)tetrazol-1-yl]butanoic acid
SMILESCC(Sc1nnnn1CCCC(=O)O)C(=O)O
InChIInChI=1S/C8H12N4O4S/c1-5(7(15)16)17-8-9-10-11-12(8)4-2-3-6(13)14/h5H,2-4H2,1H3,(H,13,14)(H,15,16)
InChIKeyZHYOXNJYWJLTHG-UHFFFAOYSA-N
XLogP0.10
TPSA118.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-carboxyethylsulfanyl)tetrazol-1-yl]butanoic acid?
The IUPAC name of 4-[5-(1-carboxyethylsulfanyl)tetrazol-1-yl]butanoic acid (CID 139740830) is 4-[5-(1-carboxyethylsulfanyl)tetrazol-1-yl]butanoic acid.
What is the SMILES notation for 4-[5-(1-carboxyethylsulfanyl)tetrazol-1-yl]butanoic acid?
The canonical SMILES for 4-[5-(1-carboxyethylsulfanyl)tetrazol-1-yl]butanoic acid is CC(Sc1nnnn1CCCC(=O)O)C(=O)O.
What is the InChIKey of 4-[5-(1-carboxyethylsulfanyl)tetrazol-1-yl]butanoic acid?
The InChIKey is ZHYOXNJYWJLTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O4S/c1-5(7(15)16)17-8-9-10-11-12(8)4-2-3-6(13)14/h5H,2-4H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-[5-(1-carboxyethylsulfanyl)tetrazol-1-yl]butanoic acid?
4-[5-(1-carboxyethylsulfanyl)tetrazol-1-yl]butanoic acid has a molecular weight of 260.27 g/mol, XLogP of 0.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-carboxyethylsulfanyl)tetrazol-1-yl]butanoic acid is sourced from PubChem (CID 139740830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).