ethyl 2-(5-dodecylsulfanyltetrazol-2-yl)-2-phenylacetate

C23H36N4O2S — CID 54159318

IUPACethyl 2-(5-dodecylsulfanyltetrazol-2-yl)-2-phenylacetate
SMILESCCCCCCCCCCCCSc1nnn(C(C(=O)OCC)c2ccccc2)n1
InChIInChI=1S/C23H36N4O2S/c1-3-5-6-7-8-9-10-11-12-16-19-30-23-24-26-27(25-23)21(22(28)29-4-2)20-17-14-13-15-18-20/h13-15,17-18,21H,3-12,16,19H2,1-2H3
InChIKeyONHPEVMDUZTPOT-UHFFFAOYSA-N
MW432.63 g/mol
LogP5.84
Rot. Bonds16

About ethyl 2-(5-dodecylsulfanyltetrazol-2-yl)-2-phenylacetate

ethyl 2-(5-dodecylsulfanyltetrazol-2-yl)-2-phenylacetate (PubChem CID 54159318) has the molecular formula C23H36N4O2S and a molecular weight of 432.63 g/mol. Its IUPAC name is ethyl 2-(5-dodecylsulfanyltetrazol-2-yl)-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-(5-dodecylsulfanyltetrazol-2-yl)-2-phenylacetate
PubChem CID54159318
Molecular FormulaC23H36N4O2S
Molecular Weight432.63 g/mol
Exact Mass432.26
IUPAC Nameethyl 2-(5-dodecylsulfanyltetrazol-2-yl)-2-phenylacetate
SMILESCCCCCCCCCCCCSc1nnn(C(C(=O)OCC)c2ccccc2)n1
InChIInChI=1S/C23H36N4O2S/c1-3-5-6-7-8-9-10-11-12-16-19-30-23-24-26-27(25-23)21(22(28)29-4-2)20-17-14-13-15-18-20/h13-15,17-18,21H,3-12,16,19H2,1-2H3
InChIKeyONHPEVMDUZTPOT-UHFFFAOYSA-N
XLogP5.84
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.63
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-dodecylsulfanyltetrazol-2-yl)-2-phenylacetate?
The IUPAC name of ethyl 2-(5-dodecylsulfanyltetrazol-2-yl)-2-phenylacetate (CID 54159318) is ethyl 2-(5-dodecylsulfanyltetrazol-2-yl)-2-phenylacetate.
What is the SMILES notation for ethyl 2-(5-dodecylsulfanyltetrazol-2-yl)-2-phenylacetate?
The canonical SMILES for ethyl 2-(5-dodecylsulfanyltetrazol-2-yl)-2-phenylacetate is CCCCCCCCCCCCSc1nnn(C(C(=O)OCC)c2ccccc2)n1.
What is the InChIKey of ethyl 2-(5-dodecylsulfanyltetrazol-2-yl)-2-phenylacetate?
The InChIKey is ONHPEVMDUZTPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O2S/c1-3-5-6-7-8-9-10-11-12-16-19-30-23-24-26-27(25-23)21(22(28)29-4-2)20-17-14-13-15-18-20/h13-15,17-18,21H,3-12,16,19H2,1-2H3.
What are the key properties of ethyl 2-(5-dodecylsulfanyltetrazol-2-yl)-2-phenylacetate?
ethyl 2-(5-dodecylsulfanyltetrazol-2-yl)-2-phenylacetate has a molecular weight of 432.63 g/mol, XLogP of 5.84, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-dodecylsulfanyltetrazol-2-yl)-2-phenylacetate is sourced from PubChem (CID 54159318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).