1-cyclohexyl-5-[(3,5-dinitrophenyl)methylsulfinyl]tetrazole

C14H16N6O5S — CID 90683198

IUPAC1-cyclohexyl-5-[(3,5-dinitrophenyl)methylsulfinyl]tetrazole
SMILESO=[N+]([O-])c1cc(CS(=O)c2nnnn2C2CCCCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N6O5S/c21-19(22)12-6-10(7-13(8-12)20(23)24)9-26(25)14-15-16-17-18(14)11-4-2-1-3-5-11/h6-8,11H,1-5,9H2
InChIKeyNELWMJCUGJMXOG-UHFFFAOYSA-N
MW380.39 g/mol
LogP2.30
Rot. Bonds6

About 1-cyclohexyl-5-[(3,5-dinitrophenyl)methylsulfinyl]tetrazole

1-cyclohexyl-5-[(3,5-dinitrophenyl)methylsulfinyl]tetrazole (PubChem CID 90683198) has the molecular formula C14H16N6O5S and a molecular weight of 380.39 g/mol. Its IUPAC name is 1-cyclohexyl-5-[(3,5-dinitrophenyl)methylsulfinyl]tetrazole.

Molecular Properties

Compound Name1-cyclohexyl-5-[(3,5-dinitrophenyl)methylsulfinyl]tetrazole
PubChem CID90683198
Molecular FormulaC14H16N6O5S
Molecular Weight380.39 g/mol
Exact Mass380.09
IUPAC Name1-cyclohexyl-5-[(3,5-dinitrophenyl)methylsulfinyl]tetrazole
SMILESO=[N+]([O-])c1cc(CS(=O)c2nnnn2C2CCCCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N6O5S/c21-19(22)12-6-10(7-13(8-12)20(23)24)9-26(25)14-15-16-17-18(14)11-4-2-1-3-5-11/h6-8,11H,1-5,9H2
InChIKeyNELWMJCUGJMXOG-UHFFFAOYSA-N
XLogP2.30
TPSA146.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 52.30
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 1-cyclohexyl-5-[(3,5-dinitrophenyl)methylsulfinyl]tetrazole?
The IUPAC name of 1-cyclohexyl-5-[(3,5-dinitrophenyl)methylsulfinyl]tetrazole (CID 90683198) is 1-cyclohexyl-5-[(3,5-dinitrophenyl)methylsulfinyl]tetrazole.
What is the SMILES notation for 1-cyclohexyl-5-[(3,5-dinitrophenyl)methylsulfinyl]tetrazole?
The canonical SMILES for 1-cyclohexyl-5-[(3,5-dinitrophenyl)methylsulfinyl]tetrazole is O=[N+]([O-])c1cc(CS(=O)c2nnnn2C2CCCCC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-cyclohexyl-5-[(3,5-dinitrophenyl)methylsulfinyl]tetrazole?
The InChIKey is NELWMJCUGJMXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O5S/c21-19(22)12-6-10(7-13(8-12)20(23)24)9-26(25)14-15-16-17-18(14)11-4-2-1-3-5-11/h6-8,11H,1-5,9H2.
What are the key properties of 1-cyclohexyl-5-[(3,5-dinitrophenyl)methylsulfinyl]tetrazole?
1-cyclohexyl-5-[(3,5-dinitrophenyl)methylsulfinyl]tetrazole has a molecular weight of 380.39 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-5-[(3,5-dinitrophenyl)methylsulfinyl]tetrazole is sourced from PubChem (CID 90683198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).