3-hydroxy-2-[(4-methoxyphenyl)sulfanylmethyl]-3H-isoindol-1-one

C16H15NO3S — CID 11174118

IUPAC3-hydroxy-2-[(4-methoxyphenyl)sulfanylmethyl]-3H-isoindol-1-one
SMILESCOc1ccc(SCN2C(=O)c3ccccc3C2O)cc1
InChIInChI=1S/C16H15NO3S/c1-20-11-6-8-12(9-7-11)21-10-17-15(18)13-4-2-3-5-14(13)16(17)19/h2-9,15,18H,10H2,1H3
InChIKeyPHFJTZPXPACXHV-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.89
Rot. Bonds4

About 3-hydroxy-2-[(4-methoxyphenyl)sulfanylmethyl]-3H-isoindol-1-one

3-hydroxy-2-[(4-methoxyphenyl)sulfanylmethyl]-3H-isoindol-1-one (PubChem CID 11174118) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-hydroxy-2-[(4-methoxyphenyl)sulfanylmethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[(4-methoxyphenyl)sulfanylmethyl]-3H-isoindol-1-one
PubChem CID11174118
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name3-hydroxy-2-[(4-methoxyphenyl)sulfanylmethyl]-3H-isoindol-1-one
SMILESCOc1ccc(SCN2C(=O)c3ccccc3C2O)cc1
InChIInChI=1S/C16H15NO3S/c1-20-11-6-8-12(9-7-11)21-10-17-15(18)13-4-2-3-5-14(13)16(17)19/h2-9,15,18H,10H2,1H3
InChIKeyPHFJTZPXPACXHV-UHFFFAOYSA-N
XLogP2.89
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-2-(4-methoxyphenyl)-3H-isoindol-1-one
CID 3688143
3-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 3653878
3-hydroxy-2-(2-trimethylsilylethyl)-3H-isoindol-1-one
CID 10658286
3-hydroxy-2-(2-hydroxy-2-methylpropyl)-3H-isoindol-1-one
CID 143664494
2-[(E)-but-2-enyl]-3-hydroxy-3H-isoindol-1-one
CID 121010627
3-hydroxy-2-methoxy-3H-isoindol-1-one
CID 123451944
2-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 166807912
3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 67482667
2-[(4-ethylphenyl)methyl]-3-hydroxy-3H-isoindol-1-one
CID 143155464
3-hydroxy-2-(thiophen-2-ylmethyl)-3H-isoindol-1-one
CID 4616003
2-(4-ethoxyphenyl)-3-hydroxy-3H-isoindol-1-one
CID 5309890
(1S)-2-[(4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-3-oxo-1H-isoindole-1-carboxamide
CID 92714955

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(4-methoxyphenyl)sulfanylmethyl]-3H-isoindol-1-one?
The IUPAC name of 3-hydroxy-2-[(4-methoxyphenyl)sulfanylmethyl]-3H-isoindol-1-one (CID 11174118) is 3-hydroxy-2-[(4-methoxyphenyl)sulfanylmethyl]-3H-isoindol-1-one.
What is the SMILES notation for 3-hydroxy-2-[(4-methoxyphenyl)sulfanylmethyl]-3H-isoindol-1-one?
The canonical SMILES for 3-hydroxy-2-[(4-methoxyphenyl)sulfanylmethyl]-3H-isoindol-1-one is COc1ccc(SCN2C(=O)c3ccccc3C2O)cc1.
What is the InChIKey of 3-hydroxy-2-[(4-methoxyphenyl)sulfanylmethyl]-3H-isoindol-1-one?
The InChIKey is PHFJTZPXPACXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-20-11-6-8-12(9-7-11)21-10-17-15(18)13-4-2-3-5-14(13)16(17)19/h2-9,15,18H,10H2,1H3.
What are the key properties of 3-hydroxy-2-[(4-methoxyphenyl)sulfanylmethyl]-3H-isoindol-1-one?
3-hydroxy-2-[(4-methoxyphenyl)sulfanylmethyl]-3H-isoindol-1-one has a molecular weight of 301.37 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(4-methoxyphenyl)sulfanylmethyl]-3H-isoindol-1-one is sourced from PubChem (CID 11174118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).