(3R,4R)-3-methyl-4-(phenylsulfanylmethyl)-1-prop-2-enylpyrrolidin-2-one

C15H19NOS — CID 15154221

IUPAC(3R,4R)-3-methyl-4-(phenylsulfanylmethyl)-1-prop-2-enylpyrrolidin-2-one
SMILESC=CCN1C[C@H](CSc2ccccc2)[C@@H](C)C1=O
InChIInChI=1S/C15H19NOS/c1-3-9-16-10-13(12(2)15(16)17)11-18-14-7-5-4-6-8-14/h3-8,12-13H,1,9-11H2,2H3/t12-,13-/m1/s1
InChIKeyDLESTLQJMFJRQA-CHWSQXEVSA-N
MW261.39 g/mol
LogP3.06
Rot. Bonds5

About (3R,4R)-3-methyl-4-(phenylsulfanylmethyl)-1-prop-2-enylpyrrolidin-2-one

(3R,4R)-3-methyl-4-(phenylsulfanylmethyl)-1-prop-2-enylpyrrolidin-2-one (PubChem CID 15154221) has the molecular formula C15H19NOS and a molecular weight of 261.39 g/mol. Its IUPAC name is (3R,4R)-3-methyl-4-(phenylsulfanylmethyl)-1-prop-2-enylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4R)-3-methyl-4-(phenylsulfanylmethyl)-1-prop-2-enylpyrrolidin-2-one
PubChem CID15154221
Molecular FormulaC15H19NOS
Molecular Weight261.39 g/mol
Exact Mass261.12
IUPAC Name(3R,4R)-3-methyl-4-(phenylsulfanylmethyl)-1-prop-2-enylpyrrolidin-2-one
SMILESC=CCN1C[C@H](CSc2ccccc2)[C@@H](C)C1=O
InChIInChI=1S/C15H19NOS/c1-3-9-16-10-13(12(2)15(16)17)11-18-14-7-5-4-6-8-14/h3-8,12-13H,1,9-11H2,2H3/t12-,13-/m1/s1
InChIKeyDLESTLQJMFJRQA-CHWSQXEVSA-N
XLogP3.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-Methylphenyl)sulfanyl]-1-(pyrrolidin-1-yl)ethanone
CID 875861
1-{3-[(4-Methylphenyl)thio]propanoyl}pyrrolidine
CID 893368
3-(Phenylthio)-1-(1-pyrrolidinyl)-1-propanone
CID 3316051
(5R)-5-methyl-1-[(2R)-2-methyl-3-phenylsulfanylpropyl]azepan-2-one
CID 24789366
5-Methyl-1-(2-phenylsulfanylethyl)azepan-2-one
CID 24789469
N-Methyl-N-(2-methyl-1-pyrrolidin-1-ylmethyl-propyl)-2-phenylsulfanyl-acetamide
CID 44337565
1-Methyl-2-oxo-2-(1-pyrrolidinyl)ethyl 4-methylphenyl sulfide
CID 2942332
Acetamide, 2-(phenylthio)-N-butyl-N-ethyl-
CID 2164695
2-(4-Fluorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 2200156
1-[1-(4-Fluorophenyl)sulfanylethyl]pyrrolidin-2-one
CID 101898098
Acetamide, N,N-diethyl-2-(phenylthio)-
CID 846787
2-(Phenylsulfanyl)-1-(pyrrolidin-1-yl)ethanone
CID 955797

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-methyl-4-(phenylsulfanylmethyl)-1-prop-2-enylpyrrolidin-2-one?
The IUPAC name of (3R,4R)-3-methyl-4-(phenylsulfanylmethyl)-1-prop-2-enylpyrrolidin-2-one (CID 15154221) is (3R,4R)-3-methyl-4-(phenylsulfanylmethyl)-1-prop-2-enylpyrrolidin-2-one.
What is the SMILES notation for (3R,4R)-3-methyl-4-(phenylsulfanylmethyl)-1-prop-2-enylpyrrolidin-2-one?
The canonical SMILES for (3R,4R)-3-methyl-4-(phenylsulfanylmethyl)-1-prop-2-enylpyrrolidin-2-one is C=CCN1C[C@H](CSc2ccccc2)[C@@H](C)C1=O.
What is the InChIKey of (3R,4R)-3-methyl-4-(phenylsulfanylmethyl)-1-prop-2-enylpyrrolidin-2-one?
The InChIKey is DLESTLQJMFJRQA-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H19NOS/c1-3-9-16-10-13(12(2)15(16)17)11-18-14-7-5-4-6-8-14/h3-8,12-13H,1,9-11H2,2H3/t12-,13-/m1/s1.
What are the key properties of (3R,4R)-3-methyl-4-(phenylsulfanylmethyl)-1-prop-2-enylpyrrolidin-2-one?
(3R,4R)-3-methyl-4-(phenylsulfanylmethyl)-1-prop-2-enylpyrrolidin-2-one has a molecular weight of 261.39 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-methyl-4-(phenylsulfanylmethyl)-1-prop-2-enylpyrrolidin-2-one is sourced from PubChem (CID 15154221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).