2-(naphthalen-2-ylsulfanylmethyl)isoindole-1,3-dione

C19H13NO2S — CID 2500697

IUPAC2-(naphthalen-2-ylsulfanylmethyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CSc1ccc2ccccc2c1
InChIInChI=1S/C19H13NO2S/c21-18-16-7-3-4-8-17(16)19(22)20(18)12-23-15-10-9-13-5-1-2-6-14(13)11-15/h1-11H,12H2
InChIKeyHJKLTMMCMPKDQZ-UHFFFAOYSA-N
MW319.38 g/mol
LogP4.19
Rot. Bonds3

About 2-(naphthalen-2-ylsulfanylmethyl)isoindole-1,3-dione

2-(naphthalen-2-ylsulfanylmethyl)isoindole-1,3-dione (PubChem CID 2500697) has the molecular formula C19H13NO2S and a molecular weight of 319.38 g/mol. Its IUPAC name is 2-(naphthalen-2-ylsulfanylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(naphthalen-2-ylsulfanylmethyl)isoindole-1,3-dione
PubChem CID2500697
Molecular FormulaC19H13NO2S
Molecular Weight319.38 g/mol
Exact Mass319.07
IUPAC Name2-(naphthalen-2-ylsulfanylmethyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CSc1ccc2ccccc2c1
InChIInChI=1S/C19H13NO2S/c21-18-16-7-3-4-8-17(16)19(22)20(18)12-23-15-10-9-13-5-1-2-6-14(13)11-15/h1-11H,12H2
InChIKeyHJKLTMMCMPKDQZ-UHFFFAOYSA-N
XLogP4.19
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 54.19
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

N-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-3,4-dimethoxybenzamide
CID 22782209
N-[3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-2-phenylacetamide
CID 19318756
N-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-2-methylbenzamide
CID 19631146
N-[3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]cyclopropanecarboxamide
CID 19318740
[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 23037498
2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione
CID 3959221
N-[3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]furan-2-carboxamide
CID 19318751
9H-fluoren-9-yl 2-naphthalen-2-ylsulfanylacetate
CID 7795740
N-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-3-nitrobenzamide
CID 22779833
2-(ethylsulfanylmethyl)isoindole-1,3-dione
CID 13458998
1,3-bis(naphthalen-2-ylsulfanyl)propan-2-ol
CID 70684265
(2R,3R)-1,4-bis(naphthalen-2-ylsulfanyl)butane-2,3-diol
CID 101186685

Frequently Asked Questions

What is the IUPAC name of 2-(naphthalen-2-ylsulfanylmethyl)isoindole-1,3-dione?
The IUPAC name of 2-(naphthalen-2-ylsulfanylmethyl)isoindole-1,3-dione (CID 2500697) is 2-(naphthalen-2-ylsulfanylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(naphthalen-2-ylsulfanylmethyl)isoindole-1,3-dione?
The canonical SMILES for 2-(naphthalen-2-ylsulfanylmethyl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CSc1ccc2ccccc2c1.
What is the InChIKey of 2-(naphthalen-2-ylsulfanylmethyl)isoindole-1,3-dione?
The InChIKey is HJKLTMMCMPKDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO2S/c21-18-16-7-3-4-8-17(16)19(22)20(18)12-23-15-10-9-13-5-1-2-6-14(13)11-15/h1-11H,12H2.
What are the key properties of 2-(naphthalen-2-ylsulfanylmethyl)isoindole-1,3-dione?
2-(naphthalen-2-ylsulfanylmethyl)isoindole-1,3-dione has a molecular weight of 319.38 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(naphthalen-2-ylsulfanylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 2500697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).