1-(2-sulfanylpropan-2-yl)-2H-tetrazole-5-thione

C4H8N4S2 — CID 166761780

IUPAC1-(2-sulfanylpropan-2-yl)-2H-tetrazole-5-thione
SMILESCC(C)(S)n1[nH]nnc1=S
InChIInChI=1S/C4H8N4S2/c1-4(2,10)8-3(9)5-6-7-8/h10H,1-2H3,(H,5,7,9)
InChIKeyJSPVSUZBPZPRGM-UHFFFAOYSA-N
MW176.27 g/mol
LogP0.96
Rot. Bonds1

About 1-(2-sulfanylpropan-2-yl)-2H-tetrazole-5-thione

1-(2-sulfanylpropan-2-yl)-2H-tetrazole-5-thione (PubChem CID 166761780) has the molecular formula C4H8N4S2 and a molecular weight of 176.27 g/mol. Its IUPAC name is 1-(2-sulfanylpropan-2-yl)-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-(2-sulfanylpropan-2-yl)-2H-tetrazole-5-thione
PubChem CID166761780
Molecular FormulaC4H8N4S2
Molecular Weight176.27 g/mol
Exact Mass176.02
IUPAC Name1-(2-sulfanylpropan-2-yl)-2H-tetrazole-5-thione
SMILESCC(C)(S)n1[nH]nnc1=S
InChIInChI=1S/C4H8N4S2/c1-4(2,10)8-3(9)5-6-7-8/h10H,1-2H3,(H,5,7,9)
InChIKeyJSPVSUZBPZPRGM-UHFFFAOYSA-N
XLogP0.96
TPSA46.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.27
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-2,5-dihydro-1H-1,2,3,4-tetrazole-5-thione
CID 2729625

Frequently Asked Questions

What is the IUPAC name of 1-(2-sulfanylpropan-2-yl)-2H-tetrazole-5-thione?
The IUPAC name of 1-(2-sulfanylpropan-2-yl)-2H-tetrazole-5-thione (CID 166761780) is 1-(2-sulfanylpropan-2-yl)-2H-tetrazole-5-thione.
What is the SMILES notation for 1-(2-sulfanylpropan-2-yl)-2H-tetrazole-5-thione?
The canonical SMILES for 1-(2-sulfanylpropan-2-yl)-2H-tetrazole-5-thione is CC(C)(S)n1[nH]nnc1=S.
What is the InChIKey of 1-(2-sulfanylpropan-2-yl)-2H-tetrazole-5-thione?
The InChIKey is JSPVSUZBPZPRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N4S2/c1-4(2,10)8-3(9)5-6-7-8/h10H,1-2H3,(H,5,7,9).
What are the key properties of 1-(2-sulfanylpropan-2-yl)-2H-tetrazole-5-thione?
1-(2-sulfanylpropan-2-yl)-2H-tetrazole-5-thione has a molecular weight of 176.27 g/mol, XLogP of 0.96, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-sulfanylpropan-2-yl)-2H-tetrazole-5-thione is sourced from PubChem (CID 166761780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).