2-[(4-phenylphenyl)methylsulfanylmethyl]isoindole-1,3-dione

C22H17NO2S — CID 15147130

IUPAC2-[(4-phenylphenyl)methylsulfanylmethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CSCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H17NO2S/c24-21-19-8-4-5-9-20(19)22(25)23(21)15-26-14-16-10-12-18(13-11-16)17-6-2-1-3-7-17/h1-13H,14-15H2
InChIKeyPNZPTYKFZYZYPW-UHFFFAOYSA-N
MW359.45 g/mol
LogP4.84
Rot. Bonds5

About 2-[(4-phenylphenyl)methylsulfanylmethyl]isoindole-1,3-dione

2-[(4-phenylphenyl)methylsulfanylmethyl]isoindole-1,3-dione (PubChem CID 15147130) has the molecular formula C22H17NO2S and a molecular weight of 359.45 g/mol. Its IUPAC name is 2-[(4-phenylphenyl)methylsulfanylmethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(4-phenylphenyl)methylsulfanylmethyl]isoindole-1,3-dione
PubChem CID15147130
Molecular FormulaC22H17NO2S
Molecular Weight359.45 g/mol
Exact Mass359.10
IUPAC Name2-[(4-phenylphenyl)methylsulfanylmethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CSCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H17NO2S/c24-21-19-8-4-5-9-20(19)22(25)23(21)15-26-14-16-10-12-18(13-11-16)17-6-2-1-3-7-17/h1-13H,14-15H2
InChIKeyPNZPTYKFZYZYPW-UHFFFAOYSA-N
XLogP4.84
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-phenylphenyl)methyl]isoindole-1,3-dione
CID 7663732
2-(ethylsulfanylmethyl)isoindole-1,3-dione
CID 13458998
2-[(4-phenylphenyl)methylsulfanyl]acetic acid
CID 22156882
3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]-2-methylpropanoic acid
CID 64915488
2-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]isoindole-1,3-dione
CID 8551981
benzylsulfanylmethylbenzene;1,1'-biphenyl
CID 66703910
2-[[4-(benzylsulfanylmethyl)cyclohexyl]methyl]isoindole-1,3-dione
CID 139958968
(4-phenylphenyl)methyl 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
CID 16603246
3-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 55379953
2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione
CID 7459288
2-[1-(4-phenylphenyl)propan-2-yl]isoindole-1,3-dione
CID 14368628
(1R,2S,5R)-2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid
CID 171357322

Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenylphenyl)methylsulfanylmethyl]isoindole-1,3-dione?
The IUPAC name of 2-[(4-phenylphenyl)methylsulfanylmethyl]isoindole-1,3-dione (CID 15147130) is 2-[(4-phenylphenyl)methylsulfanylmethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(4-phenylphenyl)methylsulfanylmethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(4-phenylphenyl)methylsulfanylmethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CSCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-[(4-phenylphenyl)methylsulfanylmethyl]isoindole-1,3-dione?
The InChIKey is PNZPTYKFZYZYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO2S/c24-21-19-8-4-5-9-20(19)22(25)23(21)15-26-14-16-10-12-18(13-11-16)17-6-2-1-3-7-17/h1-13H,14-15H2.
What are the key properties of 2-[(4-phenylphenyl)methylsulfanylmethyl]isoindole-1,3-dione?
2-[(4-phenylphenyl)methylsulfanylmethyl]isoindole-1,3-dione has a molecular weight of 359.45 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenylphenyl)methylsulfanylmethyl]isoindole-1,3-dione is sourced from PubChem (CID 15147130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).