2-[(1-methyltetrazol-5-yl)sulfanylmethyl]isoindole-1,3-dione

C11H9N5O2S — CID 4066366

IUPAC2-[(1-methyltetrazol-5-yl)sulfanylmethyl]isoindole-1,3-dione
SMILESCn1nnnc1SCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C11H9N5O2S/c1-15-11(12-13-14-15)19-6-16-9(17)7-4-2-3-5-8(7)10(16)18/h2-5H,6H2,1H3
InChIKeyZWCADIOZXIIWNV-UHFFFAOYSA-N
MW275.29 g/mol
LogP0.56
Rot. Bonds3

About 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]isoindole-1,3-dione

2-[(1-methyltetrazol-5-yl)sulfanylmethyl]isoindole-1,3-dione (PubChem CID 4066366) has the molecular formula C11H9N5O2S and a molecular weight of 275.29 g/mol. Its IUPAC name is 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1-methyltetrazol-5-yl)sulfanylmethyl]isoindole-1,3-dione
PubChem CID4066366
Molecular FormulaC11H9N5O2S
Molecular Weight275.29 g/mol
Exact Mass275.05
IUPAC Name2-[(1-methyltetrazol-5-yl)sulfanylmethyl]isoindole-1,3-dione
SMILESCn1nnnc1SCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C11H9N5O2S/c1-15-11(12-13-14-15)19-6-16-9(17)7-4-2-3-5-8(7)10(16)18/h2-5H,6H2,1H3
InChIKeyZWCADIOZXIIWNV-UHFFFAOYSA-N
XLogP0.56
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 50.56
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-[(1-methyltetrazol-5-yl)sulfanylmethyl]isoindole-1,3-dione?
The IUPAC name of 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]isoindole-1,3-dione (CID 4066366) is 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]isoindole-1,3-dione is Cn1nnnc1SCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]isoindole-1,3-dione?
The InChIKey is ZWCADIOZXIIWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O2S/c1-15-11(12-13-14-15)19-6-16-9(17)7-4-2-3-5-8(7)10(16)18/h2-5H,6H2,1H3.
What are the key properties of 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]isoindole-1,3-dione?
2-[(1-methyltetrazol-5-yl)sulfanylmethyl]isoindole-1,3-dione has a molecular weight of 275.29 g/mol, XLogP of 0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyltetrazol-5-yl)sulfanylmethyl]isoindole-1,3-dione is sourced from PubChem (CID 4066366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).