(3S,4R)-1-benzyl-4-ethenyl-3-phenylsulfanylpyrrolidin-2-one

C19H19NOS — CID 135067350

IUPAC(3S,4R)-1-benzyl-4-ethenyl-3-phenylsulfanylpyrrolidin-2-one
SMILESC=C[C@@H]1CN(Cc2ccccc2)C(=O)[C@H]1Sc1ccccc1
InChIInChI=1S/C19H19NOS/c1-2-16-14-20(13-15-9-5-3-6-10-15)19(21)18(16)22-17-11-7-4-8-12-17/h2-12,16,18H,1,13-14H2/t16-,18+/m1/s1
InChIKeyMSFMRLKWHPYZOD-AEFFLSMTSA-N
MW309.43 g/mol
LogP3.99
Rot. Bonds5

About (3S,4R)-1-benzyl-4-ethenyl-3-phenylsulfanylpyrrolidin-2-one

(3S,4R)-1-benzyl-4-ethenyl-3-phenylsulfanylpyrrolidin-2-one (PubChem CID 135067350) has the molecular formula C19H19NOS and a molecular weight of 309.43 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-4-ethenyl-3-phenylsulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-4-ethenyl-3-phenylsulfanylpyrrolidin-2-one
PubChem CID135067350
Molecular FormulaC19H19NOS
Molecular Weight309.43 g/mol
Exact Mass309.12
IUPAC Name(3S,4R)-1-benzyl-4-ethenyl-3-phenylsulfanylpyrrolidin-2-one
SMILESC=C[C@@H]1CN(Cc2ccccc2)C(=O)[C@H]1Sc1ccccc1
InChIInChI=1S/C19H19NOS/c1-2-16-14-20(13-15-9-5-3-6-10-15)19(21)18(16)22-17-11-7-4-8-12-17/h2-12,16,18H,1,13-14H2/t16-,18+/m1/s1
InChIKeyMSFMRLKWHPYZOD-AEFFLSMTSA-N
XLogP3.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.99
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

3-Benzyl-2-phenylthiazolidin-4-one
CID 231889
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CID 846429
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CID 2839914
N-Benzyl-2-p-tolylsulfanyl-acetamide
CID 846551
1-(4-{[(4-Methylphenyl)thio]methyl}benzoyl)pyrrolidine
CID 961999
3-Benzyl-2-(4-methylphenyl)-1,3-thiazolidin-4-one
CID 3470012
N,N-diethyl-2-phenyl-2-(phenylsulfanyl)acetamide
CID 2889554
N-benzyl-N-ethyl-2-(phenylsulfonyl)acetamide
CID 2984897
3-Methyl-1-[4-(4-methylsulfanyl-benzyl)-piperazin-1-yl]-butan-1-one
CID 742527
1-benzyl-4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1,4-diazepan-5-one
CID 24766931
1-Benzyl-4-(2-phenylsulfanylethyl)-1,4-diazepan-5-one
CID 24767053
1-benzyl-N-methyl-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 24980824

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-4-ethenyl-3-phenylsulfanylpyrrolidin-2-one?
The IUPAC name of (3S,4R)-1-benzyl-4-ethenyl-3-phenylsulfanylpyrrolidin-2-one (CID 135067350) is (3S,4R)-1-benzyl-4-ethenyl-3-phenylsulfanylpyrrolidin-2-one.
What is the SMILES notation for (3S,4R)-1-benzyl-4-ethenyl-3-phenylsulfanylpyrrolidin-2-one?
The canonical SMILES for (3S,4R)-1-benzyl-4-ethenyl-3-phenylsulfanylpyrrolidin-2-one is C=C[C@@H]1CN(Cc2ccccc2)C(=O)[C@H]1Sc1ccccc1.
What is the InChIKey of (3S,4R)-1-benzyl-4-ethenyl-3-phenylsulfanylpyrrolidin-2-one?
The InChIKey is MSFMRLKWHPYZOD-AEFFLSMTSA-N. The full InChI is InChI=1S/C19H19NOS/c1-2-16-14-20(13-15-9-5-3-6-10-15)19(21)18(16)22-17-11-7-4-8-12-17/h2-12,16,18H,1,13-14H2/t16-,18+/m1/s1.
What are the key properties of (3S,4R)-1-benzyl-4-ethenyl-3-phenylsulfanylpyrrolidin-2-one?
(3S,4R)-1-benzyl-4-ethenyl-3-phenylsulfanylpyrrolidin-2-one has a molecular weight of 309.43 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzyl-4-ethenyl-3-phenylsulfanylpyrrolidin-2-one is sourced from PubChem (CID 135067350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).