1-[(3-propan-2-yloxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one

C14H19NO2S — CID 168708071

IUPAC1-[(3-propan-2-yloxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
SMILESCC(C)Oc1cccc(CN2CC(S)CC2=O)c1
InChIInChI=1S/C14H19NO2S/c1-10(2)17-12-5-3-4-11(6-12)8-15-9-13(18)7-14(15)16/h3-6,10,13,18H,7-9H2,1-2H3
InChIKeyLJMPAJQHLDHSQE-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.50
Rot. Bonds4

About 1-[(3-propan-2-yloxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one

1-[(3-propan-2-yloxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one (PubChem CID 168708071) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 1-[(3-propan-2-yloxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[(3-propan-2-yloxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
PubChem CID168708071
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name1-[(3-propan-2-yloxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
SMILESCC(C)Oc1cccc(CN2CC(S)CC2=O)c1
InChIInChI=1S/C14H19NO2S/c1-10(2)17-12-5-3-4-11(6-12)8-15-9-13(18)7-14(15)16/h3-6,10,13,18H,7-9H2,1-2H3
InChIKeyLJMPAJQHLDHSQE-UHFFFAOYSA-N
XLogP2.50
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[(3-methoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168708642
5-oxo-1-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 168696080
1-[[3-(hydroxymethyl)phenyl]methyl]-4-sulfanylpyrrolidin-2-one
CID 168709549
3-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]benzonitrile
CID 168709546
(4R)-1-[(4-phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 12043885
(3S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9146852
1-[[4-(3-fluorophenoxy)phenyl]methyl]-4-sulfanylpyrrolidin-2-one
CID 22292890
2-[1-[(3-propan-2-yloxyphenyl)methyl]azetidin-3-yl]propanoic acid
CID 116684643
1-[(3-methylphenyl)methyl]-5-oxo-N-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide
CID 113183329
1-[(4-benzylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 22292958
1-[[3-(difluoromethoxy)phenyl]methyl]-4-ethynylpyrrolidin-2-one
CID 168501837
1-[[3-[2-(4-ethylphenoxy)ethoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 20986716

Frequently Asked Questions

What is the IUPAC name of 1-[(3-propan-2-yloxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-[(3-propan-2-yloxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one (CID 168708071) is 1-[(3-propan-2-yloxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-[(3-propan-2-yloxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-[(3-propan-2-yloxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one is CC(C)Oc1cccc(CN2CC(S)CC2=O)c1.
What is the InChIKey of 1-[(3-propan-2-yloxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one?
The InChIKey is LJMPAJQHLDHSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-10(2)17-12-5-3-4-11(6-12)8-15-9-13(18)7-14(15)16/h3-6,10,13,18H,7-9H2,1-2H3.
What are the key properties of 1-[(3-propan-2-yloxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one?
1-[(3-propan-2-yloxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one has a molecular weight of 265.38 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-propan-2-yloxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168708071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).