2-[2-(1-propan-2-yltetrazol-5-yl)sulfanylethyl]isoindole-1,3-dione

C14H15N5O2S — CID 27138926

IUPAC2-[2-(1-propan-2-yltetrazol-5-yl)sulfanylethyl]isoindole-1,3-dione
SMILESCC(C)n1nnnc1SCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H15N5O2S/c1-9(2)19-14(15-16-17-19)22-8-7-18-12(20)10-5-3-4-6-11(10)13(18)21/h3-6,9H,7-8H2,1-2H3
InChIKeyYEHJBPMSPDLYHJ-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.64
Rot. Bonds5

About 2-[2-(1-propan-2-yltetrazol-5-yl)sulfanylethyl]isoindole-1,3-dione

2-[2-(1-propan-2-yltetrazol-5-yl)sulfanylethyl]isoindole-1,3-dione (PubChem CID 27138926) has the molecular formula C14H15N5O2S and a molecular weight of 317.37 g/mol. Its IUPAC name is 2-[2-(1-propan-2-yltetrazol-5-yl)sulfanylethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(1-propan-2-yltetrazol-5-yl)sulfanylethyl]isoindole-1,3-dione
PubChem CID27138926
Molecular FormulaC14H15N5O2S
Molecular Weight317.37 g/mol
Exact Mass317.09
IUPAC Name2-[2-(1-propan-2-yltetrazol-5-yl)sulfanylethyl]isoindole-1,3-dione
SMILESCC(C)n1nnnc1SCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H15N5O2S/c1-9(2)19-14(15-16-17-19)22-8-7-18-12(20)10-5-3-4-6-11(10)13(18)21/h3-6,9H,7-8H2,1-2H3
InChIKeyYEHJBPMSPDLYHJ-UHFFFAOYSA-N
XLogP1.64
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.64
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-propan-2-yltetrazol-5-yl)sulfanylethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(1-propan-2-yltetrazol-5-yl)sulfanylethyl]isoindole-1,3-dione (CID 27138926) is 2-[2-(1-propan-2-yltetrazol-5-yl)sulfanylethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(1-propan-2-yltetrazol-5-yl)sulfanylethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(1-propan-2-yltetrazol-5-yl)sulfanylethyl]isoindole-1,3-dione is CC(C)n1nnnc1SCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[2-(1-propan-2-yltetrazol-5-yl)sulfanylethyl]isoindole-1,3-dione?
The InChIKey is YEHJBPMSPDLYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2S/c1-9(2)19-14(15-16-17-19)22-8-7-18-12(20)10-5-3-4-6-11(10)13(18)21/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 2-[2-(1-propan-2-yltetrazol-5-yl)sulfanylethyl]isoindole-1,3-dione?
2-[2-(1-propan-2-yltetrazol-5-yl)sulfanylethyl]isoindole-1,3-dione has a molecular weight of 317.37 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-propan-2-yltetrazol-5-yl)sulfanylethyl]isoindole-1,3-dione is sourced from PubChem (CID 27138926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).