1-tert-butyl-2H-tetrazole-5-thione

C10H20N8S2 — CID 141382472

IUPAC1-tert-butyl-2H-tetrazole-5-thione
SMILESCC(C)(C)n1[nH]nnc1=S.CC(C)(C)n1[nH]nnc1=S
InChIInChI=1S/2C5H10N4S/c2*1-5(2,3)9-4(10)6-7-8-9/h2*1-3H3,(H,6,8,10)
InChIKeyXCRRAAZJKOYCOM-UHFFFAOYSA-N
MW316.46 g/mol
LogP2.18
Rot. Bonds

About 1-tert-butyl-2H-tetrazole-5-thione

1-tert-butyl-2H-tetrazole-5-thione (PubChem CID 141382472) has the molecular formula C10H20N8S2 and a molecular weight of 316.46 g/mol. Its IUPAC name is 1-tert-butyl-2H-tetrazole-5-thione.

Molecular Properties

Compound Name1-tert-butyl-2H-tetrazole-5-thione
PubChem CID141382472
Molecular FormulaC10H20N8S2
Molecular Weight316.46 g/mol
Exact Mass316.13
IUPAC Name1-tert-butyl-2H-tetrazole-5-thione
SMILESCC(C)(C)n1[nH]nnc1=S.CC(C)(C)n1[nH]nnc1=S
InChIInChI=1S/2C5H10N4S/c2*1-5(2,3)9-4(10)6-7-8-9/h2*1-3H3,(H,6,8,10)
InChIKeyXCRRAAZJKOYCOM-UHFFFAOYSA-N
XLogP2.18
TPSA93.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.46
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-2,5-dihydro-1H-1,2,3,4-tetrazole-5-thione
CID 2729625
CID 141382473
CID 141382473

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2H-tetrazole-5-thione?
The IUPAC name of 1-tert-butyl-2H-tetrazole-5-thione (CID 141382472) is 1-tert-butyl-2H-tetrazole-5-thione.
What is the SMILES notation for 1-tert-butyl-2H-tetrazole-5-thione?
The canonical SMILES for 1-tert-butyl-2H-tetrazole-5-thione is CC(C)(C)n1[nH]nnc1=S.CC(C)(C)n1[nH]nnc1=S.
What is the InChIKey of 1-tert-butyl-2H-tetrazole-5-thione?
The InChIKey is XCRRAAZJKOYCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H10N4S/c2*1-5(2,3)9-4(10)6-7-8-9/h2*1-3H3,(H,6,8,10).
What are the key properties of 1-tert-butyl-2H-tetrazole-5-thione?
1-tert-butyl-2H-tetrazole-5-thione has a molecular weight of 316.46 g/mol, XLogP of 2.18, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2H-tetrazole-5-thione is sourced from PubChem (CID 141382472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).