5-cyclohexylsulfanylisoindole-1,3-dione

C14H15NO2S — CID 66712998

IUPAC5-cyclohexylsulfanylisoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(SC3CCCCC3)ccc21
InChIInChI=1S/C14H15NO2S/c16-13-11-7-6-10(8-12(11)14(17)15-13)18-9-4-2-1-3-5-9/h6-9H,1-5H2,(H,15,16,17)
InChIKeyLKPIFWUZZXRCDC-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.99
Rot. Bonds2

About 5-cyclohexylsulfanylisoindole-1,3-dione

5-cyclohexylsulfanylisoindole-1,3-dione (PubChem CID 66712998) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 5-cyclohexylsulfanylisoindole-1,3-dione.

Molecular Properties

Compound Name5-cyclohexylsulfanylisoindole-1,3-dione
PubChem CID66712998
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name5-cyclohexylsulfanylisoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(SC3CCCCC3)ccc21
InChIInChI=1S/C14H15NO2S/c16-13-11-7-6-10(8-12(11)14(17)15-13)18-9-4-2-1-3-5-9/h6-9H,1-5H2,(H,15,16,17)
InChIKeyLKPIFWUZZXRCDC-UHFFFAOYSA-N
XLogP2.99
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(Cyclohexylthio)-1H-isoindole-1,3(2H)-dione
CID 28777
5-Phenylsulfanylisoindole-1,3-dione
CID 12615313
5-(4-Chlorophenyl)sulfanylisoindole-1,3-dione
CID 71449560
5-[(4-Fluorophenyl)methylsulfanyl]isoindole-1,3-dione
CID 71451363
5-(4-Bromophenyl)sulfanylisoindole-1,3-dione
CID 71451364
5-[(4-Bromophenyl)methylsulfanyl]isoindole-1,3-dione
CID 71453169
5-Benzylsulfanylisoindole-1,3-dione
CID 71456691
5-(2-Phenylethylsulfanyl)isoindole-1,3-dione
CID 71456692
5-[(4-Chlorophenyl)methylsulfanyl]isoindole-1,3-dione
CID 71460379
2-(3-(phenylthio)propyl)-1H-isoindole-1,3(2H)-dione
CID 265185
2-[2-(phenylthio)ethyl]-1H-isoindole-1,3(2H)-dione
CID 934453
2-(benzylsulfanyl)-2,3-dihydro-1H-isoindole-1,3-dione
CID 4116575

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexylsulfanylisoindole-1,3-dione?
The IUPAC name of 5-cyclohexylsulfanylisoindole-1,3-dione (CID 66712998) is 5-cyclohexylsulfanylisoindole-1,3-dione.
What is the SMILES notation for 5-cyclohexylsulfanylisoindole-1,3-dione?
The canonical SMILES for 5-cyclohexylsulfanylisoindole-1,3-dione is O=C1NC(=O)c2cc(SC3CCCCC3)ccc21.
What is the InChIKey of 5-cyclohexylsulfanylisoindole-1,3-dione?
The InChIKey is LKPIFWUZZXRCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c16-13-11-7-6-10(8-12(11)14(17)15-13)18-9-4-2-1-3-5-9/h6-9H,1-5H2,(H,15,16,17).
What are the key properties of 5-cyclohexylsulfanylisoindole-1,3-dione?
5-cyclohexylsulfanylisoindole-1,3-dione has a molecular weight of 261.35 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexylsulfanylisoindole-1,3-dione is sourced from PubChem (CID 66712998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).