1-[4-(4-methylphenoxy)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one

C18H19NO2S — CID 168670454

IUPAC1-[4-(4-methylphenoxy)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCc1ccc(Oc2ccc(N3CC(CS)CC3=O)cc2)cc1
InChIInChI=1S/C18H19NO2S/c1-13-2-6-16(7-3-13)21-17-8-4-15(5-9-17)19-11-14(12-22)10-18(19)20/h2-9,14,22H,10-12H2,1H3
InChIKeyYACCMCBDHSQYKP-UHFFFAOYSA-N
MW313.42 g/mol
LogP4.07
Rot. Bonds4

About 1-[4-(4-methylphenoxy)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one

1-[4-(4-methylphenoxy)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168670454) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is 1-[4-(4-methylphenoxy)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-(4-methylphenoxy)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168670454
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC Name1-[4-(4-methylphenoxy)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCc1ccc(Oc2ccc(N3CC(CS)CC3=O)cc2)cc1
InChIInChI=1S/C18H19NO2S/c1-13-2-6-16(7-3-13)21-17-8-4-15(5-9-17)19-11-14(12-22)10-18(19)20/h2-9,14,22H,10-12H2,1H3
InChIKeyYACCMCBDHSQYKP-UHFFFAOYSA-N
XLogP4.07
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 54.07
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-(4-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670171
[1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673318
1-[4-(4-methylphenoxy)phenyl]-4-sulfanylpyrrolidin-2-one
CID 168708858
1-phenyl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672207
methyl 4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168670030
1-[4-(4-chlorophenoxy)phenyl]-4-(hydroxymethyl)pyrrolidin-2-one
CID 22116043
4-(azidomethyl)-1-(4-methylphenyl)pyrrolidin-2-one
CID 168656715
methyl N-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]carbamate
CID 16919084
4-methoxy-N-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]benzenesulfonamide
CID 16919759
N-[[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-4-methylbenzamide
CID 40876664
1-(6-bromonaphthalen-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672101
1-(2-bromo-5-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670432

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylphenoxy)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-[4-(4-methylphenoxy)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168670454) is 1-[4-(4-methylphenoxy)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-[4-(4-methylphenoxy)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-[4-(4-methylphenoxy)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one is Cc1ccc(Oc2ccc(N3CC(CS)CC3=O)cc2)cc1.
What is the InChIKey of 1-[4-(4-methylphenoxy)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is YACCMCBDHSQYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S/c1-13-2-6-16(7-3-13)21-17-8-4-15(5-9-17)19-11-14(12-22)10-18(19)20/h2-9,14,22H,10-12H2,1H3.
What are the key properties of 1-[4-(4-methylphenoxy)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
1-[4-(4-methylphenoxy)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 313.42 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylphenoxy)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168670454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).