1-heptan-3-yl-2H-tetrazole-5-thione

C8H16N4S — CID 123422083

IUPAC1-heptan-3-yl-2H-tetrazole-5-thione
SMILESCCCCC(CC)n1[nH]nnc1=S
InChIInChI=1S/C8H16N4S/c1-3-5-6-7(4-2)12-8(13)9-10-11-12/h7H,3-6H2,1-2H3,(H,9,11,13)
InChIKeyNWYDVTFEJWHQOK-UHFFFAOYSA-N
MW200.31 g/mol
LogP2.48
Rot. Bonds5

About 1-heptan-3-yl-2H-tetrazole-5-thione

1-heptan-3-yl-2H-tetrazole-5-thione (PubChem CID 123422083) has the molecular formula C8H16N4S and a molecular weight of 200.31 g/mol. Its IUPAC name is 1-heptan-3-yl-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-heptan-3-yl-2H-tetrazole-5-thione
PubChem CID123422083
Molecular FormulaC8H16N4S
Molecular Weight200.31 g/mol
Exact Mass200.11
IUPAC Name1-heptan-3-yl-2H-tetrazole-5-thione
SMILESCCCCC(CC)n1[nH]nnc1=S
InChIInChI=1S/C8H16N4S/c1-3-5-6-7(4-2)12-8(13)9-10-11-12/h7H,3-6H2,1-2H3,(H,9,11,13)
InChIKeyNWYDVTFEJWHQOK-UHFFFAOYSA-N
XLogP2.48
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 52.48
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-heptan-3-yl-2H-tetrazole-5-thione?
The IUPAC name of 1-heptan-3-yl-2H-tetrazole-5-thione (CID 123422083) is 1-heptan-3-yl-2H-tetrazole-5-thione.
What is the SMILES notation for 1-heptan-3-yl-2H-tetrazole-5-thione?
The canonical SMILES for 1-heptan-3-yl-2H-tetrazole-5-thione is CCCCC(CC)n1[nH]nnc1=S.
What is the InChIKey of 1-heptan-3-yl-2H-tetrazole-5-thione?
The InChIKey is NWYDVTFEJWHQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4S/c1-3-5-6-7(4-2)12-8(13)9-10-11-12/h7H,3-6H2,1-2H3,(H,9,11,13).
What are the key properties of 1-heptan-3-yl-2H-tetrazole-5-thione?
1-heptan-3-yl-2H-tetrazole-5-thione has a molecular weight of 200.31 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptan-3-yl-2H-tetrazole-5-thione is sourced from PubChem (CID 123422083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).