2-(1-sulfanylcyclohexyl)isoindole-1,3-dione

C14H15NO2S — CID 88768077

IUPAC2-(1-sulfanylcyclohexyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C1(S)CCCCC1
InChIInChI=1S/C14H15NO2S/c16-12-10-6-2-3-7-11(10)13(17)15(12)14(18)8-4-1-5-9-14/h2-3,6-7,18H,1,4-5,8-9H2
InChIKeyQOGVUGWDAGRAQK-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.87
Rot. Bonds1

About 2-(1-sulfanylcyclohexyl)isoindole-1,3-dione

2-(1-sulfanylcyclohexyl)isoindole-1,3-dione (PubChem CID 88768077) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 2-(1-sulfanylcyclohexyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(1-sulfanylcyclohexyl)isoindole-1,3-dione
PubChem CID88768077
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name2-(1-sulfanylcyclohexyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C1(S)CCCCC1
InChIInChI=1S/C14H15NO2S/c16-12-10-6-2-3-7-11(10)13(17)15(12)14(18)8-4-1-5-9-14/h2-3,6-7,18H,1,4-5,8-9H2
InChIKeyQOGVUGWDAGRAQK-UHFFFAOYSA-N
XLogP2.87
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-(1-sulfanylcyclohexyl)isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-sulfanylcyclohexyl)isoindole-1,3-dione?
The IUPAC name of 2-(1-sulfanylcyclohexyl)isoindole-1,3-dione (CID 88768077) is 2-(1-sulfanylcyclohexyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(1-sulfanylcyclohexyl)isoindole-1,3-dione?
The canonical SMILES for 2-(1-sulfanylcyclohexyl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C1(S)CCCCC1.
What is the InChIKey of 2-(1-sulfanylcyclohexyl)isoindole-1,3-dione?
The InChIKey is QOGVUGWDAGRAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c16-12-10-6-2-3-7-11(10)13(17)15(12)14(18)8-4-1-5-9-14/h2-3,6-7,18H,1,4-5,8-9H2.
What are the key properties of 2-(1-sulfanylcyclohexyl)isoindole-1,3-dione?
2-(1-sulfanylcyclohexyl)isoindole-1,3-dione has a molecular weight of 261.35 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-sulfanylcyclohexyl)isoindole-1,3-dione is sourced from PubChem (CID 88768077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).