2-[5-(sulfanylmethyl)tetrazol-2-yl]acetaldehyde

C4H6N4OS — CID 89042180

IUPAC2-[5-(sulfanylmethyl)tetrazol-2-yl]acetaldehyde
SMILESO=CCn1nnc(CS)n1
InChIInChI=1S/C4H6N4OS/c9-2-1-8-6-4(3-10)5-7-8/h2,10H,1,3H2
InChIKeyVDXLXPKTLIULAX-UHFFFAOYSA-N
MW158.19 g/mol
LogP-0.70
Rot. Bonds3

About 2-[5-(sulfanylmethyl)tetrazol-2-yl]acetaldehyde

2-[5-(sulfanylmethyl)tetrazol-2-yl]acetaldehyde (PubChem CID 89042180) has the molecular formula C4H6N4OS and a molecular weight of 158.19 g/mol. Its IUPAC name is 2-[5-(sulfanylmethyl)tetrazol-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[5-(sulfanylmethyl)tetrazol-2-yl]acetaldehyde
PubChem CID89042180
Molecular FormulaC4H6N4OS
Molecular Weight158.19 g/mol
Exact Mass158.03
IUPAC Name2-[5-(sulfanylmethyl)tetrazol-2-yl]acetaldehyde
SMILESO=CCn1nnc(CS)n1
InChIInChI=1S/C4H6N4OS/c9-2-1-8-6-4(3-10)5-7-8/h2,10H,1,3H2
InChIKeyVDXLXPKTLIULAX-UHFFFAOYSA-N
XLogP-0.70
TPSA60.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.19
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[5-(sulfanylmethyl)tetrazol-2-yl]acetaldehyde 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 2-[5-(sulfanylmethyl)tetrazol-2-yl]acetaldehyde?
The IUPAC name of 2-[5-(sulfanylmethyl)tetrazol-2-yl]acetaldehyde (CID 89042180) is 2-[5-(sulfanylmethyl)tetrazol-2-yl]acetaldehyde.
What is the SMILES notation for 2-[5-(sulfanylmethyl)tetrazol-2-yl]acetaldehyde?
The canonical SMILES for 2-[5-(sulfanylmethyl)tetrazol-2-yl]acetaldehyde is O=CCn1nnc(CS)n1.
What is the InChIKey of 2-[5-(sulfanylmethyl)tetrazol-2-yl]acetaldehyde?
The InChIKey is VDXLXPKTLIULAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N4OS/c9-2-1-8-6-4(3-10)5-7-8/h2,10H,1,3H2.
What are the key properties of 2-[5-(sulfanylmethyl)tetrazol-2-yl]acetaldehyde?
2-[5-(sulfanylmethyl)tetrazol-2-yl]acetaldehyde has a molecular weight of 158.19 g/mol, XLogP of -0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(sulfanylmethyl)tetrazol-2-yl]acetaldehyde is sourced from PubChem (CID 89042180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).