2-[3-(1-cyclohexyltetrazol-5-yl)sulfanylpropyl]isoindole-1,3-dione

C18H21N5O2S — CID 35192052

IUPAC2-[3-(1-cyclohexyltetrazol-5-yl)sulfanylpropyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCSc1nnnn1C1CCCCC1
InChIInChI=1S/C18H21N5O2S/c24-16-14-9-4-5-10-15(14)17(25)22(16)11-6-12-26-18-19-20-21-23(18)13-7-2-1-3-8-13/h4-5,9-10,13H,1-3,6-8,11-12H2
InChIKeyHGNQMIJXHXLXPF-UHFFFAOYSA-N
MW371.47 g/mol
LogP2.96
Rot. Bonds6

About 2-[3-(1-cyclohexyltetrazol-5-yl)sulfanylpropyl]isoindole-1,3-dione

2-[3-(1-cyclohexyltetrazol-5-yl)sulfanylpropyl]isoindole-1,3-dione (PubChem CID 35192052) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is 2-[3-(1-cyclohexyltetrazol-5-yl)sulfanylpropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(1-cyclohexyltetrazol-5-yl)sulfanylpropyl]isoindole-1,3-dione
PubChem CID35192052
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC Name2-[3-(1-cyclohexyltetrazol-5-yl)sulfanylpropyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCSc1nnnn1C1CCCCC1
InChIInChI=1S/C18H21N5O2S/c24-16-14-9-4-5-10-15(14)17(25)22(16)11-6-12-26-18-19-20-21-23(18)13-7-2-1-3-8-13/h4-5,9-10,13H,1-3,6-8,11-12H2
InChIKeyHGNQMIJXHXLXPF-UHFFFAOYSA-N
XLogP2.96
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-cyclohexyltetrazol-5-yl)sulfanylpropyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(1-cyclohexyltetrazol-5-yl)sulfanylpropyl]isoindole-1,3-dione (CID 35192052) is 2-[3-(1-cyclohexyltetrazol-5-yl)sulfanylpropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(1-cyclohexyltetrazol-5-yl)sulfanylpropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(1-cyclohexyltetrazol-5-yl)sulfanylpropyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCSc1nnnn1C1CCCCC1.
What is the InChIKey of 2-[3-(1-cyclohexyltetrazol-5-yl)sulfanylpropyl]isoindole-1,3-dione?
The InChIKey is HGNQMIJXHXLXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c24-16-14-9-4-5-10-15(14)17(25)22(16)11-6-12-26-18-19-20-21-23(18)13-7-2-1-3-8-13/h4-5,9-10,13H,1-3,6-8,11-12H2.
What are the key properties of 2-[3-(1-cyclohexyltetrazol-5-yl)sulfanylpropyl]isoindole-1,3-dione?
2-[3-(1-cyclohexyltetrazol-5-yl)sulfanylpropyl]isoindole-1,3-dione has a molecular weight of 371.47 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-cyclohexyltetrazol-5-yl)sulfanylpropyl]isoindole-1,3-dione is sourced from PubChem (CID 35192052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).