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

C15H13NOS — CID 135045140

IUPAC(3R)-3-methylsulfanyl-3-phenyl-2H-isoindol-1-one
SMILESCS[C@@]1(c2ccccc2)NC(=O)c2ccccc21
InChIInChI=1S/C15H13NOS/c1-18-15(11-7-3-2-4-8-11)13-10-6-5-9-12(13)14(17)16-15/h2-10H,1H3,(H,16,17)/t15-/m1/s1
InChIKeyKBRQLIWGUWIUBU-OAHLLOKOSA-N
MW255.34 g/mol
LogP2.99
Rot. Bonds2

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

(3R)-3-methylsulfanyl-3-phenyl-2H-isoindol-1-one (PubChem CID 135045140) has the molecular formula C15H13NOS and a molecular weight of 255.34 g/mol. Its IUPAC name is (3R)-3-methylsulfanyl-3-phenyl-2H-isoindol-1-one.

Molecular Properties

Compound Name(3R)-3-methylsulfanyl-3-phenyl-2H-isoindol-1-one
PubChem CID135045140
Molecular FormulaC15H13NOS
Molecular Weight255.34 g/mol
Exact Mass255.07
IUPAC Name(3R)-3-methylsulfanyl-3-phenyl-2H-isoindol-1-one
SMILESCS[C@@]1(c2ccccc2)NC(=O)c2ccccc21
InChIInChI=1S/C15H13NOS/c1-18-15(11-7-3-2-4-8-11)13-10-6-5-9-12(13)14(17)16-15/h2-10H,1H3,(H,16,17)/t15-/m1/s1
InChIKeyKBRQLIWGUWIUBU-OAHLLOKOSA-N
XLogP2.99
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-methylsulfanyl-3-phenyl-2H-isoindol-1-one?
The IUPAC name of (3R)-3-methylsulfanyl-3-phenyl-2H-isoindol-1-one (CID 135045140) is (3R)-3-methylsulfanyl-3-phenyl-2H-isoindol-1-one.
What is the SMILES notation for (3R)-3-methylsulfanyl-3-phenyl-2H-isoindol-1-one?
The canonical SMILES for (3R)-3-methylsulfanyl-3-phenyl-2H-isoindol-1-one is CS[C@@]1(c2ccccc2)NC(=O)c2ccccc21.
What is the InChIKey of (3R)-3-methylsulfanyl-3-phenyl-2H-isoindol-1-one?
The InChIKey is KBRQLIWGUWIUBU-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H13NOS/c1-18-15(11-7-3-2-4-8-11)13-10-6-5-9-12(13)14(17)16-15/h2-10H,1H3,(H,16,17)/t15-/m1/s1.
What are the key properties of (3R)-3-methylsulfanyl-3-phenyl-2H-isoindol-1-one?
(3R)-3-methylsulfanyl-3-phenyl-2H-isoindol-1-one has a molecular weight of 255.34 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methylsulfanyl-3-phenyl-2H-isoindol-1-one is sourced from PubChem (CID 135045140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).