5-[(3,5-dinitrophenyl)methylsulfanyl]-1-methyltetrazole

C9H8N6O4S — CID 90683124

IUPAC5-[(3,5-dinitrophenyl)methylsulfanyl]-1-methyltetrazole
SMILESCn1nnnc1SCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C9H8N6O4S/c1-13-9(10-11-12-13)20-5-6-2-7(14(16)17)4-8(3-6)15(18)19/h2-4H,5H2,1H3
InChIKeyJVMNGRYIGLOHCS-UHFFFAOYSA-N
MW296.27 g/mol
LogP1.32
Rot. Bonds5

About 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-methyltetrazole

5-[(3,5-dinitrophenyl)methylsulfanyl]-1-methyltetrazole (PubChem CID 90683124) has the molecular formula C9H8N6O4S and a molecular weight of 296.27 g/mol. Its IUPAC name is 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-methyltetrazole.

Molecular Properties

Compound Name5-[(3,5-dinitrophenyl)methylsulfanyl]-1-methyltetrazole
PubChem CID90683124
Molecular FormulaC9H8N6O4S
Molecular Weight296.27 g/mol
Exact Mass296.03
IUPAC Name5-[(3,5-dinitrophenyl)methylsulfanyl]-1-methyltetrazole
SMILESCn1nnnc1SCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C9H8N6O4S/c1-13-9(10-11-12-13)20-5-6-2-7(14(16)17)4-8(3-6)15(18)19/h2-4H,5H2,1H3
InChIKeyJVMNGRYIGLOHCS-UHFFFAOYSA-N
XLogP1.32
TPSA129.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-methyltetrazole?
The IUPAC name of 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-methyltetrazole (CID 90683124) is 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-methyltetrazole.
What is the SMILES notation for 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-methyltetrazole?
The canonical SMILES for 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-methyltetrazole is Cn1nnnc1SCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-methyltetrazole?
The InChIKey is JVMNGRYIGLOHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N6O4S/c1-13-9(10-11-12-13)20-5-6-2-7(14(16)17)4-8(3-6)15(18)19/h2-4H,5H2,1H3.
What are the key properties of 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-methyltetrazole?
5-[(3,5-dinitrophenyl)methylsulfanyl]-1-methyltetrazole has a molecular weight of 296.27 g/mol, XLogP of 1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-methyltetrazole is sourced from PubChem (CID 90683124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).