4-(azidomethyl)-1-[2-(4-methylphenyl)sulfanylethyl]pyrrolidin-2-one

C14H18N4OS — CID 168656717

IUPAC4-(azidomethyl)-1-[2-(4-methylphenyl)sulfanylethyl]pyrrolidin-2-one
SMILESCc1ccc(SCCN2CC(CN=[N+]=[N-])CC2=O)cc1
InChIInChI=1S/C14H18N4OS/c1-11-2-4-13(5-3-11)20-7-6-18-10-12(8-14(18)19)9-16-17-15/h2-5,12H,6-10H2,1H3
InChIKeyCJFXTAGGZCRZLY-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.25
Rot. Bonds6

About 4-(azidomethyl)-1-[2-(4-methylphenyl)sulfanylethyl]pyrrolidin-2-one

4-(azidomethyl)-1-[2-(4-methylphenyl)sulfanylethyl]pyrrolidin-2-one (PubChem CID 168656717) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is 4-(azidomethyl)-1-[2-(4-methylphenyl)sulfanylethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(azidomethyl)-1-[2-(4-methylphenyl)sulfanylethyl]pyrrolidin-2-one
PubChem CID168656717
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Name4-(azidomethyl)-1-[2-(4-methylphenyl)sulfanylethyl]pyrrolidin-2-one
SMILESCc1ccc(SCCN2CC(CN=[N+]=[N-])CC2=O)cc1
InChIInChI=1S/C14H18N4OS/c1-11-2-4-13(5-3-11)20-7-6-18-10-12(8-14(18)19)9-16-17-15/h2-5,12H,6-10H2,1H3
InChIKeyCJFXTAGGZCRZLY-UHFFFAOYSA-N
XLogP3.25
TPSA69.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-(azidomethyl)-1-(3-methoxypropyl)pyrrolidin-2-one
CID 168656366
4-(azidomethyl)-1-[2-(4-ethylphenyl)ethyl]pyrrolidin-2-one
CID 168656177
4-(azidomethyl)-1-(4-methylphenyl)pyrrolidin-2-one
CID 168656715
4-(azidomethyl)-1-(3-hydroxy-3-phenylpropyl)pyrrolidin-2-one
CID 168655733
1-(3-aminopentyl)-4-(azidomethyl)pyrrolidin-2-one
CID 168655557
4-(azidomethyl)-1-(2,2-diphenylethyl)pyrrolidin-2-one
CID 168657119
1-(2-anilinoethyl)-4-(azidomethyl)pyrrolidin-2-one
CID 168657197
4-(azidomethyl)-1-[2-(2-hydroxyphenyl)ethyl]pyrrolidin-2-one
CID 168657235
4-(azidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-one
CID 168657130
4-(azidomethyl)-1-[4-(4-methylpiperazin-1-yl)butyl]pyrrolidin-2-one
CID 168656232
4-(azidomethyl)-1-[2-[methyl(propan-2-yl)amino]ethyl]pyrrolidin-2-one
CID 168655926
4-(azidomethyl)-1-[2-(2-fluorophenyl)ethyl]pyrrolidin-2-one
CID 168657234

Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-1-[2-(4-methylphenyl)sulfanylethyl]pyrrolidin-2-one?
The IUPAC name of 4-(azidomethyl)-1-[2-(4-methylphenyl)sulfanylethyl]pyrrolidin-2-one (CID 168656717) is 4-(azidomethyl)-1-[2-(4-methylphenyl)sulfanylethyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(azidomethyl)-1-[2-(4-methylphenyl)sulfanylethyl]pyrrolidin-2-one?
The canonical SMILES for 4-(azidomethyl)-1-[2-(4-methylphenyl)sulfanylethyl]pyrrolidin-2-one is Cc1ccc(SCCN2CC(CN=[N+]=[N-])CC2=O)cc1.
What is the InChIKey of 4-(azidomethyl)-1-[2-(4-methylphenyl)sulfanylethyl]pyrrolidin-2-one?
The InChIKey is CJFXTAGGZCRZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-11-2-4-13(5-3-11)20-7-6-18-10-12(8-14(18)19)9-16-17-15/h2-5,12H,6-10H2,1H3.
What are the key properties of 4-(azidomethyl)-1-[2-(4-methylphenyl)sulfanylethyl]pyrrolidin-2-one?
4-(azidomethyl)-1-[2-(4-methylphenyl)sulfanylethyl]pyrrolidin-2-one has a molecular weight of 290.39 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-1-[2-(4-methylphenyl)sulfanylethyl]pyrrolidin-2-one is sourced from PubChem (CID 168656717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).