2-(2-methylsulfanylphenyl)-3H-isoindol-1-one

C15H13NOS — CID 11807255

IUPAC2-(2-methylsulfanylphenyl)-3H-isoindol-1-one
SMILESCSc1ccccc1N1Cc2ccccc2C1=O
InChIInChI=1S/C15H13NOS/c1-18-14-9-5-4-8-13(14)16-10-11-6-2-3-7-12(11)15(16)17/h2-9H,10H2,1H3
InChIKeyRYPCWNULLLVCMJ-UHFFFAOYSA-N
MW255.34 g/mol
LogP3.57
Rot. Bonds2

About 2-(2-methylsulfanylphenyl)-3H-isoindol-1-one

2-(2-methylsulfanylphenyl)-3H-isoindol-1-one (PubChem CID 11807255) has the molecular formula C15H13NOS and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-(2-methylsulfanylphenyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(2-methylsulfanylphenyl)-3H-isoindol-1-one
PubChem CID11807255
Molecular FormulaC15H13NOS
Molecular Weight255.34 g/mol
Exact Mass255.07
IUPAC Name2-(2-methylsulfanylphenyl)-3H-isoindol-1-one
SMILESCSc1ccccc1N1Cc2ccccc2C1=O
InChIInChI=1S/C15H13NOS/c1-18-14-9-5-4-8-13(14)16-10-11-6-2-3-7-12(11)15(16)17/h2-9H,10H2,1H3
InChIKeyRYPCWNULLLVCMJ-UHFFFAOYSA-N
XLogP3.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfanylphenyl)-3H-isoindol-1-one?
The IUPAC name of 2-(2-methylsulfanylphenyl)-3H-isoindol-1-one (CID 11807255) is 2-(2-methylsulfanylphenyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-(2-methylsulfanylphenyl)-3H-isoindol-1-one?
The canonical SMILES for 2-(2-methylsulfanylphenyl)-3H-isoindol-1-one is CSc1ccccc1N1Cc2ccccc2C1=O.
What is the InChIKey of 2-(2-methylsulfanylphenyl)-3H-isoindol-1-one?
The InChIKey is RYPCWNULLLVCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NOS/c1-18-14-9-5-4-8-13(14)16-10-11-6-2-3-7-12(11)15(16)17/h2-9H,10H2,1H3.
What are the key properties of 2-(2-methylsulfanylphenyl)-3H-isoindol-1-one?
2-(2-methylsulfanylphenyl)-3H-isoindol-1-one has a molecular weight of 255.34 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanylphenyl)-3H-isoindol-1-one is sourced from PubChem (CID 11807255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).