5-(3-bromopropylsulfanyl)-1-tert-butyltetrazole

C8H15BrN4S — CID 11492849

IUPAC5-(3-bromopropylsulfanyl)-1-tert-butyltetrazole
SMILESCC(C)(C)n1nnnc1SCCCBr
InChIInChI=1S/C8H15BrN4S/c1-8(2,3)13-7(10-11-12-13)14-6-4-5-9/h4-6H2,1-3H3
InChIKeyJQDQLHCLEYGEFI-UHFFFAOYSA-N
MW279.21 g/mol
LogP2.31
Rot. Bonds4

About 5-(3-bromopropylsulfanyl)-1-tert-butyltetrazole

5-(3-bromopropylsulfanyl)-1-tert-butyltetrazole (PubChem CID 11492849) has the molecular formula C8H15BrN4S and a molecular weight of 279.21 g/mol. Its IUPAC name is 5-(3-bromopropylsulfanyl)-1-tert-butyltetrazole.

Molecular Properties

Compound Name5-(3-bromopropylsulfanyl)-1-tert-butyltetrazole
PubChem CID11492849
Molecular FormulaC8H15BrN4S
Molecular Weight279.21 g/mol
Exact Mass278.02
IUPAC Name5-(3-bromopropylsulfanyl)-1-tert-butyltetrazole
SMILESCC(C)(C)n1nnnc1SCCCBr
InChIInChI=1S/C8H15BrN4S/c1-8(2,3)13-7(10-11-12-13)14-6-4-5-9/h4-6H2,1-3H3
InChIKeyJQDQLHCLEYGEFI-UHFFFAOYSA-N
XLogP2.31
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.21
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromopropylsulfanyl)-1-tert-butyltetrazole?
The IUPAC name of 5-(3-bromopropylsulfanyl)-1-tert-butyltetrazole (CID 11492849) is 5-(3-bromopropylsulfanyl)-1-tert-butyltetrazole.
What is the SMILES notation for 5-(3-bromopropylsulfanyl)-1-tert-butyltetrazole?
The canonical SMILES for 5-(3-bromopropylsulfanyl)-1-tert-butyltetrazole is CC(C)(C)n1nnnc1SCCCBr.
What is the InChIKey of 5-(3-bromopropylsulfanyl)-1-tert-butyltetrazole?
The InChIKey is JQDQLHCLEYGEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrN4S/c1-8(2,3)13-7(10-11-12-13)14-6-4-5-9/h4-6H2,1-3H3.
What are the key properties of 5-(3-bromopropylsulfanyl)-1-tert-butyltetrazole?
5-(3-bromopropylsulfanyl)-1-tert-butyltetrazole has a molecular weight of 279.21 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromopropylsulfanyl)-1-tert-butyltetrazole is sourced from PubChem (CID 11492849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).