2-[2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylethyl]isoindole-1,3-dione

C15H17N5O2S — CID 36794835

IUPAC2-[2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylethyl]isoindole-1,3-dione
SMILESCC(C)Cn1nnnc1SCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H17N5O2S/c1-10(2)9-20-15(16-17-18-20)23-8-7-19-13(21)11-5-3-4-6-12(11)14(19)22/h3-6,10H,7-9H2,1-2H3
InChIKeyMRHFIFUWZOEWNC-UHFFFAOYSA-N
MW331.40 g/mol
LogP1.72
Rot. Bonds6

About 2-[2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylethyl]isoindole-1,3-dione

2-[2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylethyl]isoindole-1,3-dione (PubChem CID 36794835) has the molecular formula C15H17N5O2S and a molecular weight of 331.40 g/mol. Its IUPAC name is 2-[2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylethyl]isoindole-1,3-dione
PubChem CID36794835
Molecular FormulaC15H17N5O2S
Molecular Weight331.40 g/mol
Exact Mass331.11
IUPAC Name2-[2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylethyl]isoindole-1,3-dione
SMILESCC(C)Cn1nnnc1SCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H17N5O2S/c1-10(2)9-20-15(16-17-18-20)23-8-7-19-13(21)11-5-3-4-6-12(11)14(19)22/h3-6,10H,7-9H2,1-2H3
InChIKeyMRHFIFUWZOEWNC-UHFFFAOYSA-N
XLogP1.72
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylethyl]isoindole-1,3-dione (CID 36794835) is 2-[2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylethyl]isoindole-1,3-dione is CC(C)Cn1nnnc1SCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylethyl]isoindole-1,3-dione?
The InChIKey is MRHFIFUWZOEWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2S/c1-10(2)9-20-15(16-17-18-20)23-8-7-19-13(21)11-5-3-4-6-12(11)14(19)22/h3-6,10H,7-9H2,1-2H3.
What are the key properties of 2-[2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylethyl]isoindole-1,3-dione?
2-[2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylethyl]isoindole-1,3-dione has a molecular weight of 331.40 g/mol, XLogP of 1.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylethyl]isoindole-1,3-dione is sourced from PubChem (CID 36794835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).