2-[[4-(benzylsulfanylmethyl)cyclohexyl]methyl]isoindole-1,3-dione

C23H25NO2S — CID 139958968

IUPAC2-[[4-(benzylsulfanylmethyl)cyclohexyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC1CCC(CSCc2ccccc2)CC1
InChIInChI=1S/C23H25NO2S/c25-22-20-8-4-5-9-21(20)23(26)24(22)14-17-10-12-19(13-11-17)16-27-15-18-6-2-1-3-7-18/h1-9,17,19H,10-16H2
InChIKeyKAGGICPXDDHYAC-UHFFFAOYSA-N
MW379.52 g/mol
LogP5.02
Rot. Bonds6

About 2-[[4-(benzylsulfanylmethyl)cyclohexyl]methyl]isoindole-1,3-dione

2-[[4-(benzylsulfanylmethyl)cyclohexyl]methyl]isoindole-1,3-dione (PubChem CID 139958968) has the molecular formula C23H25NO2S and a molecular weight of 379.52 g/mol. Its IUPAC name is 2-[[4-(benzylsulfanylmethyl)cyclohexyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-(benzylsulfanylmethyl)cyclohexyl]methyl]isoindole-1,3-dione
PubChem CID139958968
Molecular FormulaC23H25NO2S
Molecular Weight379.52 g/mol
Exact Mass379.16
IUPAC Name2-[[4-(benzylsulfanylmethyl)cyclohexyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC1CCC(CSCc2ccccc2)CC1
InChIInChI=1S/C23H25NO2S/c25-22-20-8-4-5-9-21(20)23(26)24(22)14-17-10-12-19(13-11-17)16-27-15-18-6-2-1-3-7-18/h1-9,17,19H,10-16H2
InChIKeyKAGGICPXDDHYAC-UHFFFAOYSA-N
XLogP5.02
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.52
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[4-(benzylsulfanylmethyl)cyclohexyl]methyl]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

Related Compounds

4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-sulfonyl chloride
CID 146279114
2-[[4-(indol-1-ylmethyl)cyclohexyl]methyl]isoindole-1,3-dione
CID 139958945
2-[(4-phenylphenyl)methylsulfanylmethyl]isoindole-1,3-dione
CID 15147130
2-[[4-(imidazol-1-ylmethyl)cyclohexyl]methyl]isoindole-1,3-dione
CID 70051606
2-(1,3-dithiolan-2-ylmethyl)isoindole-1,3-dione
CID 135060706
2-[[4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methyl]isoindole-1,3-dione
CID 118735748
2-[[5-(phenylmethoxymethyl)oxan-2-yl]methyl]isoindole-1,3-dione
CID 58923727
2-[[4-(hexoxymethyl)cyclohexyl]methyl]isoindole-1,3-dione
CID 139959225
2-[[4-[1-(sulfonylamino)ethyl]cyclohexyl]methyl]isoindole-1,3-dione
CID 153296319
2-[(5-oxopyrrolidin-2-yl)methyl]isoindole-1,3-dione
CID 22958643
2-[(4-benzylpiperidin-1-yl)methyl]isoindole-1,3-dione
CID 674319
2-benzylsulfanyl-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]acetamide
CID 17362294

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(benzylsulfanylmethyl)cyclohexyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[4-(benzylsulfanylmethyl)cyclohexyl]methyl]isoindole-1,3-dione (CID 139958968) is 2-[[4-(benzylsulfanylmethyl)cyclohexyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-(benzylsulfanylmethyl)cyclohexyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-(benzylsulfanylmethyl)cyclohexyl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC1CCC(CSCc2ccccc2)CC1.
What is the InChIKey of 2-[[4-(benzylsulfanylmethyl)cyclohexyl]methyl]isoindole-1,3-dione?
The InChIKey is KAGGICPXDDHYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO2S/c25-22-20-8-4-5-9-21(20)23(26)24(22)14-17-10-12-19(13-11-17)16-27-15-18-6-2-1-3-7-18/h1-9,17,19H,10-16H2.
What are the key properties of 2-[[4-(benzylsulfanylmethyl)cyclohexyl]methyl]isoindole-1,3-dione?
2-[[4-(benzylsulfanylmethyl)cyclohexyl]methyl]isoindole-1,3-dione has a molecular weight of 379.52 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(benzylsulfanylmethyl)cyclohexyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 139958968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).