2-(1-methyltetrazol-5-yl)-2-sulfanylacetaldehyde

C4H6N4OS — CID 54507700

IUPAC2-(1-methyltetrazol-5-yl)-2-sulfanylacetaldehyde
SMILESCn1nnnc1C(S)C=O
InChIInChI=1S/C4H6N4OS/c1-8-4(3(10)2-9)5-6-7-8/h2-3,10H,1H3
InChIKeyFTHPQNQHJMVTAK-UHFFFAOYSA-N
MW158.19 g/mol
LogP-0.62
Rot. Bonds2

About 2-(1-methyltetrazol-5-yl)-2-sulfanylacetaldehyde

2-(1-methyltetrazol-5-yl)-2-sulfanylacetaldehyde (PubChem CID 54507700) has the molecular formula C4H6N4OS and a molecular weight of 158.19 g/mol. Its IUPAC name is 2-(1-methyltetrazol-5-yl)-2-sulfanylacetaldehyde.

Molecular Properties

Compound Name2-(1-methyltetrazol-5-yl)-2-sulfanylacetaldehyde
PubChem CID54507700
Molecular FormulaC4H6N4OS
Molecular Weight158.19 g/mol
Exact Mass158.03
IUPAC Name2-(1-methyltetrazol-5-yl)-2-sulfanylacetaldehyde
SMILESCn1nnnc1C(S)C=O
InChIInChI=1S/C4H6N4OS/c1-8-4(3(10)2-9)5-6-7-8/h2-3,10H,1H3
InChIKeyFTHPQNQHJMVTAK-UHFFFAOYSA-N
XLogP-0.62
TPSA60.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.19
LogP ≤ 5-0.62
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methyltetrazol-5-yl)-2-sulfanylacetaldehyde?
The IUPAC name of 2-(1-methyltetrazol-5-yl)-2-sulfanylacetaldehyde (CID 54507700) is 2-(1-methyltetrazol-5-yl)-2-sulfanylacetaldehyde.
What is the SMILES notation for 2-(1-methyltetrazol-5-yl)-2-sulfanylacetaldehyde?
The canonical SMILES for 2-(1-methyltetrazol-5-yl)-2-sulfanylacetaldehyde is Cn1nnnc1C(S)C=O.
What is the InChIKey of 2-(1-methyltetrazol-5-yl)-2-sulfanylacetaldehyde?
The InChIKey is FTHPQNQHJMVTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N4OS/c1-8-4(3(10)2-9)5-6-7-8/h2-3,10H,1H3.
What are the key properties of 2-(1-methyltetrazol-5-yl)-2-sulfanylacetaldehyde?
2-(1-methyltetrazol-5-yl)-2-sulfanylacetaldehyde has a molecular weight of 158.19 g/mol, XLogP of -0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyltetrazol-5-yl)-2-sulfanylacetaldehyde is sourced from PubChem (CID 54507700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).