sodium 1-octyl-2H-tetrazole-5-thione

C9H18N4NaS+ — CID 18552319

IUPACsodium 1-octyl-2H-tetrazole-5-thione
SMILESCCCCCCCCn1[nH]nnc1=S.[Na+]
InChIInChI=1S/C9H18N4S.Na/c1-2-3-4-5-6-7-8-13-9(14)10-11-12-13;/h2-8H2,1H3,(H,10,12,14);/q;+1
InChIKeyOBVYLUFOGSHEHE-UHFFFAOYSA-N
MW237.33 g/mol
LogP-0.30
Rot. Bonds7

About sodium 1-octyl-2H-tetrazole-5-thione

sodium 1-octyl-2H-tetrazole-5-thione (PubChem CID 18552319) has the molecular formula C9H18N4NaS+ and a molecular weight of 237.33 g/mol. Its IUPAC name is sodium 1-octyl-2H-tetrazole-5-thione.

Molecular Properties

Compound Namesodium 1-octyl-2H-tetrazole-5-thione
PubChem CID18552319
Molecular FormulaC9H18N4NaS+
Molecular Weight237.33 g/mol
Exact Mass237.11
IUPAC Namesodium 1-octyl-2H-tetrazole-5-thione
SMILESCCCCCCCCn1[nH]nnc1=S.[Na+]
InChIInChI=1S/C9H18N4S.Na/c1-2-3-4-5-6-7-8-13-9(14)10-11-12-13;/h2-8H2,1H3,(H,10,12,14);/q;+1
InChIKeyOBVYLUFOGSHEHE-UHFFFAOYSA-N
XLogP-0.30
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.33
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-cyclooctyl-2H-tetrazole-5-thione
CID 8831773
1-octyl-5-mercapto-1H-tetrazole
CID 18552320
1-Octyl-5-mercaptotetrazolesodiumsalt
CID 69955370
Sodium 4-octyl-5-sulfanylidene-4,5-dihydrotetrazol-1-ide
CID 165359856
1-heptyl-2H-tetrazole-5-thione
CID 12904017
1-Hexyl-1,2-dihydro-5H-tetrazole-5-thione
CID 15765993
1-octadecyl-2H-tetrazole-5-thione
CID 20161127
1-tetradecyl-2H-tetrazole-5-thione
CID 20161128
1-(2-ethylhexyl)-2H-tetrazole-5-thione
CID 20780722
1-decyl-2H-tetrazole-5-thione
CID 21136922
1-Pentyl-1H-tetrazole-5-thiol
CID 21315136
1-hexadecyl-2H-tetrazole-5-thione
CID 21646462

Frequently Asked Questions

What is the IUPAC name of sodium 1-octyl-2H-tetrazole-5-thione?
The IUPAC name of sodium 1-octyl-2H-tetrazole-5-thione (CID 18552319) is sodium 1-octyl-2H-tetrazole-5-thione.
What is the SMILES notation for sodium 1-octyl-2H-tetrazole-5-thione?
The canonical SMILES for sodium 1-octyl-2H-tetrazole-5-thione is CCCCCCCCn1[nH]nnc1=S.[Na+].
What is the InChIKey of sodium 1-octyl-2H-tetrazole-5-thione?
The InChIKey is OBVYLUFOGSHEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4S.Na/c1-2-3-4-5-6-7-8-13-9(14)10-11-12-13;/h2-8H2,1H3,(H,10,12,14);/q;+1.
What are the key properties of sodium 1-octyl-2H-tetrazole-5-thione?
sodium 1-octyl-2H-tetrazole-5-thione has a molecular weight of 237.33 g/mol, XLogP of -0.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-octyl-2H-tetrazole-5-thione is sourced from PubChem (CID 18552319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).