2-(3-hydroxynaphthalen-2-yl)sulfanylisoindole-1,3-dione

C18H11NO3S — CID 102022116

IUPAC2-(3-hydroxynaphthalen-2-yl)sulfanylisoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Sc1cc2ccccc2cc1O
InChIInChI=1S/C18H11NO3S/c20-15-9-11-5-1-2-6-12(11)10-16(15)23-19-17(21)13-7-3-4-8-14(13)18(19)22/h1-10,20H
InChIKeyUFZICXWVLVWHFO-UHFFFAOYSA-N
MW321.36 g/mol
LogP3.85
Rot. Bonds2

About 2-(3-hydroxynaphthalen-2-yl)sulfanylisoindole-1,3-dione

2-(3-hydroxynaphthalen-2-yl)sulfanylisoindole-1,3-dione (PubChem CID 102022116) has the molecular formula C18H11NO3S and a molecular weight of 321.36 g/mol. Its IUPAC name is 2-(3-hydroxynaphthalen-2-yl)sulfanylisoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-hydroxynaphthalen-2-yl)sulfanylisoindole-1,3-dione
PubChem CID102022116
Molecular FormulaC18H11NO3S
Molecular Weight321.36 g/mol
Exact Mass321.05
IUPAC Name2-(3-hydroxynaphthalen-2-yl)sulfanylisoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Sc1cc2ccccc2cc1O
InChIInChI=1S/C18H11NO3S/c20-15-9-11-5-1-2-6-12(11)10-16(15)23-19-17(21)13-7-3-4-8-14(13)18(19)22/h1-10,20H
InChIKeyUFZICXWVLVWHFO-UHFFFAOYSA-N
XLogP3.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxyphenyl)sulfanylisoindole-1,3-dione
CID 164576199
2-(5-tert-butyl-2-methylphenyl)sulfanylisoindole-1,3-dione
CID 142466860
2-(2-hydroxy-4-methoxynaphthalen-1-yl)sulfanylisoindole-1,3-dione
CID 101082616
sodium naphthalene-2,3-diol
CID 23069442
naphthalene-2,3-diol;titanium
CID 87616563
2-(naphthalen-2-ylsulfanylmethyl)isoindole-1,3-dione
CID 2500697
2-(3-tert-butylphenyl)sulfanylisoindole-1,3-dione
CID 142466852
2,3-dihydroxyanthracene-9,10-dione
CID 11031986
2-(1,2,2-trichloroethylsulfanyl)isoindole-1,3-dione
CID 139651000
3-(4-hydroxyphenyl)naphthalen-2-ol
CID 173247043
2-hydroxyisoindole-1,3-dione
CID 66775726
2-[3-(1,3-dioxoisoindol-2-yl)-1,4-dioxonaphthalen-2-yl]isoindole-1,3-dione
CID 13330620

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxynaphthalen-2-yl)sulfanylisoindole-1,3-dione?
The IUPAC name of 2-(3-hydroxynaphthalen-2-yl)sulfanylisoindole-1,3-dione (CID 102022116) is 2-(3-hydroxynaphthalen-2-yl)sulfanylisoindole-1,3-dione.
What is the SMILES notation for 2-(3-hydroxynaphthalen-2-yl)sulfanylisoindole-1,3-dione?
The canonical SMILES for 2-(3-hydroxynaphthalen-2-yl)sulfanylisoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Sc1cc2ccccc2cc1O.
What is the InChIKey of 2-(3-hydroxynaphthalen-2-yl)sulfanylisoindole-1,3-dione?
The InChIKey is UFZICXWVLVWHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11NO3S/c20-15-9-11-5-1-2-6-12(11)10-16(15)23-19-17(21)13-7-3-4-8-14(13)18(19)22/h1-10,20H.
What are the key properties of 2-(3-hydroxynaphthalen-2-yl)sulfanylisoindole-1,3-dione?
2-(3-hydroxynaphthalen-2-yl)sulfanylisoindole-1,3-dione has a molecular weight of 321.36 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxynaphthalen-2-yl)sulfanylisoindole-1,3-dione is sourced from PubChem (CID 102022116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).