S-[1-[4-(aminomethyl)-2-methylphenyl]-5-oxopyrrolidin-3-yl] ethanethioate

C14H18N2O2S — CID 168705451

IUPACS-[1-[4-(aminomethyl)-2-methylphenyl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccc(CN)cc2C)C1
InChIInChI=1S/C14H18N2O2S/c1-9-5-11(7-15)3-4-13(9)16-8-12(6-14(16)18)19-10(2)17/h3-5,12H,6-8,15H2,1-2H3
InChIKeyRTVCYFGGXGKBCH-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.84
Rot. Bonds3

About S-[1-[4-(aminomethyl)-2-methylphenyl]-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-[4-(aminomethyl)-2-methylphenyl]-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168705451) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is S-[1-[4-(aminomethyl)-2-methylphenyl]-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-[4-(aminomethyl)-2-methylphenyl]-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168705451
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC NameS-[1-[4-(aminomethyl)-2-methylphenyl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccc(CN)cc2C)C1
InChIInChI=1S/C14H18N2O2S/c1-9-5-11(7-15)3-4-13(9)16-8-12(6-14(16)18)19-10(2)17/h3-5,12H,6-8,15H2,1-2H3
InChIKeyRTVCYFGGXGKBCH-UHFFFAOYSA-N
XLogP1.84
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[1-(4-hydroxy-2,5-dimethylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705721
S-[1-(2-hydroxy-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705521
S-[1-(2-amino-5-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706789
S-[1-(2-chloro-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706787
S-[1-(3-hydroxy-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705579
S-[1-(2-fluoro-4-hydroxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706794
S-[1-(2-bromo-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706785
S-[1-(2,5-dimethyl-4-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705727
S-[1-(2-methylnaphthalen-1-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705590
S-[1-(4-benzylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707172
S-[1-(2-chloro-6-methyl-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705628
S-[1-(4-bromo-2-formylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706533

Frequently Asked Questions

What is the IUPAC name of S-[1-[4-(aminomethyl)-2-methylphenyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-[4-(aminomethyl)-2-methylphenyl]-5-oxopyrrolidin-3-yl] ethanethioate (CID 168705451) is S-[1-[4-(aminomethyl)-2-methylphenyl]-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-[4-(aminomethyl)-2-methylphenyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-[4-(aminomethyl)-2-methylphenyl]-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2ccc(CN)cc2C)C1.
What is the InChIKey of S-[1-[4-(aminomethyl)-2-methylphenyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is RTVCYFGGXGKBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-9-5-11(7-15)3-4-13(9)16-8-12(6-14(16)18)19-10(2)17/h3-5,12H,6-8,15H2,1-2H3.
What are the key properties of S-[1-[4-(aminomethyl)-2-methylphenyl]-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-[4-(aminomethyl)-2-methylphenyl]-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 278.38 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[4-(aminomethyl)-2-methylphenyl]-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168705451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).