2-[(2-benzyl-3-oxo-1H-isoindol-1-yl)sulfanyl]acetic acid

C17H15NO3S — CID 2998770

IUPAC2-[(2-benzyl-3-oxo-1H-isoindol-1-yl)sulfanyl]acetic acid
SMILESO=C(O)CSC1c2ccccc2C(=O)N1Cc1ccccc1
InChIInChI=1S/C17H15NO3S/c19-15(20)11-22-17-14-9-5-4-8-13(14)16(21)18(17)10-12-6-2-1-3-7-12/h1-9,17H,10-11H2,(H,19,20)
InChIKeyOTVXCSSEGDVACV-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.16
Rot. Bonds5

About 2-[(2-benzyl-3-oxo-1H-isoindol-1-yl)sulfanyl]acetic acid

2-[(2-benzyl-3-oxo-1H-isoindol-1-yl)sulfanyl]acetic acid (PubChem CID 2998770) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[(2-benzyl-3-oxo-1H-isoindol-1-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(2-benzyl-3-oxo-1H-isoindol-1-yl)sulfanyl]acetic acid
PubChem CID2998770
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Name2-[(2-benzyl-3-oxo-1H-isoindol-1-yl)sulfanyl]acetic acid
SMILESO=C(O)CSC1c2ccccc2C(=O)N1Cc1ccccc1
InChIInChI=1S/C17H15NO3S/c19-15(20)11-22-17-14-9-5-4-8-13(14)16(21)18(17)10-12-6-2-1-3-7-12/h1-9,17H,10-11H2,(H,19,20)
InChIKeyOTVXCSSEGDVACV-UHFFFAOYSA-N
XLogP3.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzyl-3-oxo-1H-isoindol-1-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(2-benzyl-3-oxo-1H-isoindol-1-yl)sulfanyl]acetic acid (CID 2998770) is 2-[(2-benzyl-3-oxo-1H-isoindol-1-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(2-benzyl-3-oxo-1H-isoindol-1-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(2-benzyl-3-oxo-1H-isoindol-1-yl)sulfanyl]acetic acid is O=C(O)CSC1c2ccccc2C(=O)N1Cc1ccccc1.
What is the InChIKey of 2-[(2-benzyl-3-oxo-1H-isoindol-1-yl)sulfanyl]acetic acid?
The InChIKey is OTVXCSSEGDVACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S/c19-15(20)11-22-17-14-9-5-4-8-13(14)16(21)18(17)10-12-6-2-1-3-7-12/h1-9,17H,10-11H2,(H,19,20).
What are the key properties of 2-[(2-benzyl-3-oxo-1H-isoindol-1-yl)sulfanyl]acetic acid?
2-[(2-benzyl-3-oxo-1H-isoindol-1-yl)sulfanyl]acetic acid has a molecular weight of 313.38 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzyl-3-oxo-1H-isoindol-1-yl)sulfanyl]acetic acid is sourced from PubChem (CID 2998770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).