(3R)-3-butylsulfanyl-3-phenyl-2H-isoindol-1-one

C18H19NOS — CID 132596350

IUPAC(3R)-3-butylsulfanyl-3-phenyl-2H-isoindol-1-one
SMILESCCCCS[C@@]1(c2ccccc2)NC(=O)c2ccccc21
InChIInChI=1S/C18H19NOS/c1-2-3-13-21-18(14-9-5-4-6-10-14)16-12-8-7-11-15(16)17(20)19-18/h4-12H,2-3,13H2,1H3,(H,19,20)/t18-/m1/s1
InChIKeyNMQPXLWAZIEQIF-GOSISDBHSA-N
MW297.42 g/mol
LogP4.16
Rot. Bonds5

About (3R)-3-butylsulfanyl-3-phenyl-2H-isoindol-1-one

(3R)-3-butylsulfanyl-3-phenyl-2H-isoindol-1-one (PubChem CID 132596350) has the molecular formula C18H19NOS and a molecular weight of 297.42 g/mol. Its IUPAC name is (3R)-3-butylsulfanyl-3-phenyl-2H-isoindol-1-one.

Molecular Properties

Compound Name(3R)-3-butylsulfanyl-3-phenyl-2H-isoindol-1-one
PubChem CID132596350
Molecular FormulaC18H19NOS
Molecular Weight297.42 g/mol
Exact Mass297.12
IUPAC Name(3R)-3-butylsulfanyl-3-phenyl-2H-isoindol-1-one
SMILESCCCCS[C@@]1(c2ccccc2)NC(=O)c2ccccc21
InChIInChI=1S/C18H19NOS/c1-2-3-13-21-18(14-9-5-4-6-10-14)16-12-8-7-11-15(16)17(20)19-18/h4-12H,2-3,13H2,1H3,(H,19,20)/t18-/m1/s1
InChIKeyNMQPXLWAZIEQIF-GOSISDBHSA-N
XLogP4.16
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R)-3-butylsulfanyl-3-phenyl-2H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-butylsulfanyl-3-phenyl-2H-isoindol-1-one?
The IUPAC name of (3R)-3-butylsulfanyl-3-phenyl-2H-isoindol-1-one (CID 132596350) is (3R)-3-butylsulfanyl-3-phenyl-2H-isoindol-1-one.
What is the SMILES notation for (3R)-3-butylsulfanyl-3-phenyl-2H-isoindol-1-one?
The canonical SMILES for (3R)-3-butylsulfanyl-3-phenyl-2H-isoindol-1-one is CCCCS[C@@]1(c2ccccc2)NC(=O)c2ccccc21.
What is the InChIKey of (3R)-3-butylsulfanyl-3-phenyl-2H-isoindol-1-one?
The InChIKey is NMQPXLWAZIEQIF-GOSISDBHSA-N. The full InChI is InChI=1S/C18H19NOS/c1-2-3-13-21-18(14-9-5-4-6-10-14)16-12-8-7-11-15(16)17(20)19-18/h4-12H,2-3,13H2,1H3,(H,19,20)/t18-/m1/s1.
What are the key properties of (3R)-3-butylsulfanyl-3-phenyl-2H-isoindol-1-one?
(3R)-3-butylsulfanyl-3-phenyl-2H-isoindol-1-one has a molecular weight of 297.42 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-butylsulfanyl-3-phenyl-2H-isoindol-1-one is sourced from PubChem (CID 132596350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).