3-(2-methylpropanethioyl)-1-phenylmethoxypyrrolidin-2-one

C15H19NO2S — CID 156716509

IUPAC3-(2-methylpropanethioyl)-1-phenylmethoxypyrrolidin-2-one
SMILESCC(C)C(=S)C1CCN(OCc2ccccc2)C1=O
InChIInChI=1S/C15H19NO2S/c1-11(2)14(19)13-8-9-16(15(13)17)18-10-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3
InChIKeyRTQBBXBTWAKZLC-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.99
Rot. Bonds5

About 3-(2-methylpropanethioyl)-1-phenylmethoxypyrrolidin-2-one

3-(2-methylpropanethioyl)-1-phenylmethoxypyrrolidin-2-one (PubChem CID 156716509) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is 3-(2-methylpropanethioyl)-1-phenylmethoxypyrrolidin-2-one.

Molecular Properties

Compound Name3-(2-methylpropanethioyl)-1-phenylmethoxypyrrolidin-2-one
PubChem CID156716509
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC Name3-(2-methylpropanethioyl)-1-phenylmethoxypyrrolidin-2-one
SMILESCC(C)C(=S)C1CCN(OCc2ccccc2)C1=O
InChIInChI=1S/C15H19NO2S/c1-11(2)14(19)13-8-9-16(15(13)17)18-10-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3
InChIKeyRTQBBXBTWAKZLC-UHFFFAOYSA-N
XLogP2.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(methylamino)-1-phenylmethoxypyrrolidin-2-one
CID 69151134
tert-butyl N-[(3S)-2-oxo-1-phenylmethoxyazepan-3-yl]carbamate
CID 165341882
2-[(3R)-2-oxo-1-phenylmethoxypiperidin-3-yl]isoindole-1,3-dione
CID 102437877
3-cyclopropyl-2-(2-oxo-3-phenylmethoxyimidazolidin-1-yl)propanoic acid
CID 155352899
(3S,4R)-3,4-dimethyl-1-phenylmethoxyazetidin-2-one
CID 10104396
benzyl (3S)-1-amino-2-oxopyrrolidine-3-carboxylate
CID 71431336
(3R,4R)-3-amino-4-ethyl-1-phenylmethoxypyrrolidin-2-one
CID 131201426
(4S)-3-ethyl-N-methoxy-2-oxo-1-phenylmethoxy-1,3-diazinane-4-carboxamide
CID 135242988
(3S)-2-oxo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 172842635
3-(2-phenylethyl)-1-phenylmethoxyazetidin-2-one
CID 118225756
3-hydrazinyl-4-methyl-1-phenylmethoxypyrrolidin-2-one
CID 23052513
4-tert-butyl-1-phenylmethoxypiperidine
CID 12722207

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropanethioyl)-1-phenylmethoxypyrrolidin-2-one?
The IUPAC name of 3-(2-methylpropanethioyl)-1-phenylmethoxypyrrolidin-2-one (CID 156716509) is 3-(2-methylpropanethioyl)-1-phenylmethoxypyrrolidin-2-one.
What is the SMILES notation for 3-(2-methylpropanethioyl)-1-phenylmethoxypyrrolidin-2-one?
The canonical SMILES for 3-(2-methylpropanethioyl)-1-phenylmethoxypyrrolidin-2-one is CC(C)C(=S)C1CCN(OCc2ccccc2)C1=O.
What is the InChIKey of 3-(2-methylpropanethioyl)-1-phenylmethoxypyrrolidin-2-one?
The InChIKey is RTQBBXBTWAKZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-11(2)14(19)13-8-9-16(15(13)17)18-10-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3.
What are the key properties of 3-(2-methylpropanethioyl)-1-phenylmethoxypyrrolidin-2-one?
3-(2-methylpropanethioyl)-1-phenylmethoxypyrrolidin-2-one has a molecular weight of 277.39 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropanethioyl)-1-phenylmethoxypyrrolidin-2-one is sourced from PubChem (CID 156716509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).