1-octan-4-yl-2H-tetrazole-5-thione

C9H18N4S — CID 106020043

IUPAC1-octan-4-yl-2H-tetrazole-5-thione
SMILESCCCCC(CCC)n1[nH]nnc1=S
InChIInChI=1S/C9H18N4S/c1-3-5-7-8(6-4-2)13-9(14)10-11-12-13/h8H,3-7H2,1-2H3,(H,10,12,14)
InChIKeyZYGOYHZCVIGDOC-UHFFFAOYSA-N
MW214.34 g/mol
LogP2.87
Rot. Bonds6

About 1-octan-4-yl-2H-tetrazole-5-thione

1-octan-4-yl-2H-tetrazole-5-thione (PubChem CID 106020043) has the molecular formula C9H18N4S and a molecular weight of 214.34 g/mol. Its IUPAC name is 1-octan-4-yl-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-octan-4-yl-2H-tetrazole-5-thione
PubChem CID106020043
Molecular FormulaC9H18N4S
Molecular Weight214.34 g/mol
Exact Mass214.13
IUPAC Name1-octan-4-yl-2H-tetrazole-5-thione
SMILESCCCCC(CCC)n1[nH]nnc1=S
InChIInChI=1S/C9H18N4S/c1-3-5-7-8(6-4-2)13-9(14)10-11-12-13/h8H,3-7H2,1-2H3,(H,10,12,14)
InChIKeyZYGOYHZCVIGDOC-UHFFFAOYSA-N
XLogP2.87
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.34
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-octan-4-yl-2H-tetrazole-5-thione?
The IUPAC name of 1-octan-4-yl-2H-tetrazole-5-thione (CID 106020043) is 1-octan-4-yl-2H-tetrazole-5-thione.
What is the SMILES notation for 1-octan-4-yl-2H-tetrazole-5-thione?
The canonical SMILES for 1-octan-4-yl-2H-tetrazole-5-thione is CCCCC(CCC)n1[nH]nnc1=S.
What is the InChIKey of 1-octan-4-yl-2H-tetrazole-5-thione?
The InChIKey is ZYGOYHZCVIGDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4S/c1-3-5-7-8(6-4-2)13-9(14)10-11-12-13/h8H,3-7H2,1-2H3,(H,10,12,14).
What are the key properties of 1-octan-4-yl-2H-tetrazole-5-thione?
1-octan-4-yl-2H-tetrazole-5-thione has a molecular weight of 214.34 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octan-4-yl-2H-tetrazole-5-thione is sourced from PubChem (CID 106020043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).