1-(4-ethoxyphenyl)-2H-tetrazole-5-thione

C9H10N4OS — CID 853337

IUPAC1-(4-ethoxyphenyl)-2H-tetrazole-5-thione
SMILESCCOc1ccc(-n2[nH]nnc2=S)cc1
InChIInChI=1S/C9H10N4OS/c1-2-14-8-5-3-7(4-6-8)13-9(15)10-11-12-13/h3-6H,2H2,1H3,(H,10,12,15)
InChIKeyASFXKDBHBVHSLT-UHFFFAOYSA-N
MW222.27 g/mol
LogP1.72
Rot. Bonds3

About 1-(4-ethoxyphenyl)-2H-tetrazole-5-thione

1-(4-ethoxyphenyl)-2H-tetrazole-5-thione (PubChem CID 853337) has the molecular formula C9H10N4OS and a molecular weight of 222.27 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-2H-tetrazole-5-thione
PubChem CID853337
Molecular FormulaC9H10N4OS
Molecular Weight222.27 g/mol
Exact Mass222.06
IUPAC Name1-(4-ethoxyphenyl)-2H-tetrazole-5-thione
SMILESCCOc1ccc(-n2[nH]nnc2=S)cc1
InChIInChI=1S/C9H10N4OS/c1-2-14-8-5-3-7(4-6-8)13-9(15)10-11-12-13/h3-6H,2H2,1H3,(H,10,12,15)
InChIKeyASFXKDBHBVHSLT-UHFFFAOYSA-N
XLogP1.72
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-2H-tetrazole-5-thione?
The IUPAC name of 1-(4-ethoxyphenyl)-2H-tetrazole-5-thione (CID 853337) is 1-(4-ethoxyphenyl)-2H-tetrazole-5-thione.
What is the SMILES notation for 1-(4-ethoxyphenyl)-2H-tetrazole-5-thione?
The canonical SMILES for 1-(4-ethoxyphenyl)-2H-tetrazole-5-thione is CCOc1ccc(-n2[nH]nnc2=S)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-2H-tetrazole-5-thione?
The InChIKey is ASFXKDBHBVHSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4OS/c1-2-14-8-5-3-7(4-6-8)13-9(15)10-11-12-13/h3-6H,2H2,1H3,(H,10,12,15).
What are the key properties of 1-(4-ethoxyphenyl)-2H-tetrazole-5-thione?
1-(4-ethoxyphenyl)-2H-tetrazole-5-thione has a molecular weight of 222.27 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-2H-tetrazole-5-thione is sourced from PubChem (CID 853337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).