S-[2-(tetrazol-1-yl)ethyl] propanethioate

C6H10N4OS — CID 167589970

IUPACS-[2-(tetrazol-1-yl)ethyl] propanethioate
SMILESCCC(=O)SCCn1cnnn1
InChIInChI=1S/C6H10N4OS/c1-2-6(11)12-4-3-10-5-7-8-9-10/h5H,2-4H2,1H3
InChIKeyIHOHDMNJIYCGKN-UHFFFAOYSA-N
MW186.24 g/mol
LogP0.34
Rot. Bonds4

About S-[2-(tetrazol-1-yl)ethyl] propanethioate

S-[2-(tetrazol-1-yl)ethyl] propanethioate (PubChem CID 167589970) has the molecular formula C6H10N4OS and a molecular weight of 186.24 g/mol. Its IUPAC name is S-[2-(tetrazol-1-yl)ethyl] propanethioate.

Molecular Properties

Compound NameS-[2-(tetrazol-1-yl)ethyl] propanethioate
PubChem CID167589970
Molecular FormulaC6H10N4OS
Molecular Weight186.24 g/mol
Exact Mass186.06
IUPAC NameS-[2-(tetrazol-1-yl)ethyl] propanethioate
SMILESCCC(=O)SCCn1cnnn1
InChIInChI=1S/C6H10N4OS/c1-2-6(11)12-4-3-10-5-7-8-9-10/h5H,2-4H2,1H3
InChIKeyIHOHDMNJIYCGKN-UHFFFAOYSA-N
XLogP0.34
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.24
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze S-[2-(tetrazol-1-yl)ethyl] propanethioate 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 S-[2-(tetrazol-1-yl)ethyl] propanethioate?
The IUPAC name of S-[2-(tetrazol-1-yl)ethyl] propanethioate (CID 167589970) is S-[2-(tetrazol-1-yl)ethyl] propanethioate.
What is the SMILES notation for S-[2-(tetrazol-1-yl)ethyl] propanethioate?
The canonical SMILES for S-[2-(tetrazol-1-yl)ethyl] propanethioate is CCC(=O)SCCn1cnnn1.
What is the InChIKey of S-[2-(tetrazol-1-yl)ethyl] propanethioate?
The InChIKey is IHOHDMNJIYCGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4OS/c1-2-6(11)12-4-3-10-5-7-8-9-10/h5H,2-4H2,1H3.
What are the key properties of S-[2-(tetrazol-1-yl)ethyl] propanethioate?
S-[2-(tetrazol-1-yl)ethyl] propanethioate has a molecular weight of 186.24 g/mol, XLogP of 0.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(tetrazol-1-yl)ethyl] propanethioate is sourced from PubChem (CID 167589970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).