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

C14H18N6O4S — CID 90683125

IUPAC5-[(3,5-dinitrophenyl)methylsulfanyl]-1-hexyltetrazole
SMILESCCCCCCn1nnnc1SCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C14H18N6O4S/c1-2-3-4-5-6-18-14(15-16-17-18)25-10-11-7-12(19(21)22)9-13(8-11)20(23)24/h7-9H,2-6,10H2,1H3
InChIKeyMWSWPZZGVJRCEE-UHFFFAOYSA-N
MW366.40 g/mol
LogP3.36
Rot. Bonds10

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

5-[(3,5-dinitrophenyl)methylsulfanyl]-1-hexyltetrazole (PubChem CID 90683125) has the molecular formula C14H18N6O4S and a molecular weight of 366.40 g/mol. Its IUPAC name is 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-hexyltetrazole.

Molecular Properties

Compound Name5-[(3,5-dinitrophenyl)methylsulfanyl]-1-hexyltetrazole
PubChem CID90683125
Molecular FormulaC14H18N6O4S
Molecular Weight366.40 g/mol
Exact Mass366.11
IUPAC Name5-[(3,5-dinitrophenyl)methylsulfanyl]-1-hexyltetrazole
SMILESCCCCCCn1nnnc1SCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C14H18N6O4S/c1-2-3-4-5-6-18-14(15-16-17-18)25-10-11-7-12(19(21)22)9-13(8-11)20(23)24/h7-9H,2-6,10H2,1H3
InChIKeyMWSWPZZGVJRCEE-UHFFFAOYSA-N
XLogP3.36
TPSA129.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-hexyltetrazole?
The IUPAC name of 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-hexyltetrazole (CID 90683125) is 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-hexyltetrazole.
What is the SMILES notation for 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-hexyltetrazole?
The canonical SMILES for 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-hexyltetrazole is CCCCCCn1nnnc1SCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-hexyltetrazole?
The InChIKey is MWSWPZZGVJRCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O4S/c1-2-3-4-5-6-18-14(15-16-17-18)25-10-11-7-12(19(21)22)9-13(8-11)20(23)24/h7-9H,2-6,10H2,1H3.
What are the key properties of 5-[(3,5-dinitrophenyl)methylsulfanyl]-1-hexyltetrazole?
5-[(3,5-dinitrophenyl)methylsulfanyl]-1-hexyltetrazole has a molecular weight of 366.40 g/mol, XLogP of 3.36, 10 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-hexyltetrazole is sourced from PubChem (CID 90683125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).