4-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]butan-1-amine

C9H17N5O2S — CID 114182264

IUPAC4-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]butan-1-amine
SMILESNCCCCn1nnnc1C1CCS(=O)(=O)C1
InChIInChI=1S/C9H17N5O2S/c10-4-1-2-5-14-9(11-12-13-14)8-3-6-17(15,16)7-8/h8H,1-7,10H2
InChIKeyUXDTTYILJKUSDD-UHFFFAOYSA-N
MW259.33 g/mol
LogP-0.69
Rot. Bonds5

About 4-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]butan-1-amine

4-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]butan-1-amine (PubChem CID 114182264) has the molecular formula C9H17N5O2S and a molecular weight of 259.33 g/mol. Its IUPAC name is 4-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]butan-1-amine.

Molecular Properties

Compound Name4-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]butan-1-amine
PubChem CID114182264
Molecular FormulaC9H17N5O2S
Molecular Weight259.33 g/mol
Exact Mass259.11
IUPAC Name4-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]butan-1-amine
SMILESNCCCCn1nnnc1C1CCS(=O)(=O)C1
InChIInChI=1S/C9H17N5O2S/c10-4-1-2-5-14-9(11-12-13-14)8-3-6-17(15,16)7-8/h8H,1-7,10H2
InChIKeyUXDTTYILJKUSDD-UHFFFAOYSA-N
XLogP-0.69
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]butan-1-amine?
The IUPAC name of 4-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]butan-1-amine (CID 114182264) is 4-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]butan-1-amine.
What is the SMILES notation for 4-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]butan-1-amine?
The canonical SMILES for 4-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]butan-1-amine is NCCCCn1nnnc1C1CCS(=O)(=O)C1.
What is the InChIKey of 4-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]butan-1-amine?
The InChIKey is UXDTTYILJKUSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O2S/c10-4-1-2-5-14-9(11-12-13-14)8-3-6-17(15,16)7-8/h8H,1-7,10H2.
What are the key properties of 4-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]butan-1-amine?
4-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]butan-1-amine has a molecular weight of 259.33 g/mol, XLogP of -0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,1-dioxothiolan-3-yl)tetrazol-1-yl]butan-1-amine is sourced from PubChem (CID 114182264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).