3-methyl-2-phenyl-3-phenylsulfanylisoindol-1-one

C21H17NOS — CID 86101888

IUPAC3-methyl-2-phenyl-3-phenylsulfanylisoindol-1-one
SMILESCC1(Sc2ccccc2)c2ccccc2C(=O)N1c1ccccc1
InChIInChI=1S/C21H17NOS/c1-21(24-17-12-6-3-7-13-17)19-15-9-8-14-18(19)20(23)22(21)16-10-4-2-5-11-16/h2-15H,1H3
InChIKeyIGUFFENYYHHJDJ-UHFFFAOYSA-N
MW331.44 g/mol
LogP5.31
Rot. Bonds3

About 3-methyl-2-phenyl-3-phenylsulfanylisoindol-1-one

3-methyl-2-phenyl-3-phenylsulfanylisoindol-1-one (PubChem CID 86101888) has the molecular formula C21H17NOS and a molecular weight of 331.44 g/mol. Its IUPAC name is 3-methyl-2-phenyl-3-phenylsulfanylisoindol-1-one.

Molecular Properties

Compound Name3-methyl-2-phenyl-3-phenylsulfanylisoindol-1-one
PubChem CID86101888
Molecular FormulaC21H17NOS
Molecular Weight331.44 g/mol
Exact Mass331.10
IUPAC Name3-methyl-2-phenyl-3-phenylsulfanylisoindol-1-one
SMILESCC1(Sc2ccccc2)c2ccccc2C(=O)N1c1ccccc1
InChIInChI=1S/C21H17NOS/c1-21(24-17-12-6-3-7-13-17)19-15-9-8-14-18(19)20(23)22(21)16-10-4-2-5-11-16/h2-15H,1H3
InChIKeyIGUFFENYYHHJDJ-UHFFFAOYSA-N
XLogP5.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.44
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-phenyl-3-phenylsulfanylisoindol-1-one?
The IUPAC name of 3-methyl-2-phenyl-3-phenylsulfanylisoindol-1-one (CID 86101888) is 3-methyl-2-phenyl-3-phenylsulfanylisoindol-1-one.
What is the SMILES notation for 3-methyl-2-phenyl-3-phenylsulfanylisoindol-1-one?
The canonical SMILES for 3-methyl-2-phenyl-3-phenylsulfanylisoindol-1-one is CC1(Sc2ccccc2)c2ccccc2C(=O)N1c1ccccc1.
What is the InChIKey of 3-methyl-2-phenyl-3-phenylsulfanylisoindol-1-one?
The InChIKey is IGUFFENYYHHJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NOS/c1-21(24-17-12-6-3-7-13-17)19-15-9-8-14-18(19)20(23)22(21)16-10-4-2-5-11-16/h2-15H,1H3.
What are the key properties of 3-methyl-2-phenyl-3-phenylsulfanylisoindol-1-one?
3-methyl-2-phenyl-3-phenylsulfanylisoindol-1-one has a molecular weight of 331.44 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-phenyl-3-phenylsulfanylisoindol-1-one is sourced from PubChem (CID 86101888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).