1-cyclooctyl-2H-tetrazole-5-thione

C9H16N4S — CID 8831773

IUPAC1-cyclooctyl-2H-tetrazole-5-thione
SMILESS=c1nn[nH]n1C1CCCCCCC1
InChIInChI=1S/C9H16N4S/c14-9-10-11-12-13(9)8-6-4-2-1-3-5-7-8/h8H,1-7H2,(H,10,12,14)
InChIKeyXVBAYIKYIJKVRZ-UHFFFAOYSA-N
MW212.32 g/mol
LogP2.62
Rot. Bonds1

About 1-cyclooctyl-2H-tetrazole-5-thione

1-cyclooctyl-2H-tetrazole-5-thione (PubChem CID 8831773) has the molecular formula C9H16N4S and a molecular weight of 212.32 g/mol. Its IUPAC name is 1-cyclooctyl-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-cyclooctyl-2H-tetrazole-5-thione
PubChem CID8831773
Molecular FormulaC9H16N4S
Molecular Weight212.32 g/mol
Exact Mass212.11
IUPAC Name1-cyclooctyl-2H-tetrazole-5-thione
SMILESS=c1nn[nH]n1C1CCCCCCC1
InChIInChI=1S/C9H16N4S/c14-9-10-11-12-13(9)8-6-4-2-1-3-5-7-8/h8H,1-7H2,(H,10,12,14)
InChIKeyXVBAYIKYIJKVRZ-UHFFFAOYSA-N
XLogP2.62
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-octyl-5-mercapto-1H-tetrazole
CID 18552320
1-Octyl-5-mercaptotetrazolesodiumsalt
CID 69955370
1-heptyl-2H-tetrazole-5-thione
CID 12904017
1-octadecyl-2H-tetrazole-5-thione
CID 20161127
1-tetradecyl-2H-tetrazole-5-thione
CID 20161128
1-decyl-2H-tetrazole-5-thione
CID 21136922
1-hexadecyl-2H-tetrazole-5-thione
CID 21646462
1-Dodecyl-1,2-dihydro-5H-tetrazole-5-thione
CID 22709239
1-heptan-3-yl-2H-tetrazole-5-thione
CID 123422083
sodium;hydride;1-octyl-2H-tetrazole-5-thione
CID 173233563
1-cycloheptyl-2H-tetrazole-5-thione
CID 8831760
sodium 1-octyl-2H-tetrazole-5-thione
CID 18552319

Frequently Asked Questions

What is the IUPAC name of 1-cyclooctyl-2H-tetrazole-5-thione?
The IUPAC name of 1-cyclooctyl-2H-tetrazole-5-thione (CID 8831773) is 1-cyclooctyl-2H-tetrazole-5-thione.
What is the SMILES notation for 1-cyclooctyl-2H-tetrazole-5-thione?
The canonical SMILES for 1-cyclooctyl-2H-tetrazole-5-thione is S=c1nn[nH]n1C1CCCCCCC1.
What is the InChIKey of 1-cyclooctyl-2H-tetrazole-5-thione?
The InChIKey is XVBAYIKYIJKVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4S/c14-9-10-11-12-13(9)8-6-4-2-1-3-5-7-8/h8H,1-7H2,(H,10,12,14).
What are the key properties of 1-cyclooctyl-2H-tetrazole-5-thione?
1-cyclooctyl-2H-tetrazole-5-thione has a molecular weight of 212.32 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclooctyl-2H-tetrazole-5-thione is sourced from PubChem (CID 8831773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).