1-(3-tert-butylsulfanylpyrrolidin-1-yl)-3-(4-phenylmethoxyphenyl)propan-1-one

C24H31NO2S — CID 71805940

IUPAC1-(3-tert-butylsulfanylpyrrolidin-1-yl)-3-(4-phenylmethoxyphenyl)propan-1-one
SMILESCC(C)(C)SC1CCN(C(=O)CCc2ccc(OCc3ccccc3)cc2)C1
InChIInChI=1S/C24H31NO2S/c1-24(2,3)28-22-15-16-25(17-22)23(26)14-11-19-9-12-21(13-10-19)27-18-20-7-5-4-6-8-20/h4-10,12-13,22H,11,14-18H2,1-3H3
InChIKeyAXPGYWDAXUOUDM-UHFFFAOYSA-N
MW397.58 g/mol
LogP5.33
Rot. Bonds7

About 1-(3-tert-butylsulfanylpyrrolidin-1-yl)-3-(4-phenylmethoxyphenyl)propan-1-one

1-(3-tert-butylsulfanylpyrrolidin-1-yl)-3-(4-phenylmethoxyphenyl)propan-1-one (PubChem CID 71805940) has the molecular formula C24H31NO2S and a molecular weight of 397.58 g/mol. Its IUPAC name is 1-(3-tert-butylsulfanylpyrrolidin-1-yl)-3-(4-phenylmethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-(3-tert-butylsulfanylpyrrolidin-1-yl)-3-(4-phenylmethoxyphenyl)propan-1-one
PubChem CID71805940
Molecular FormulaC24H31NO2S
Molecular Weight397.58 g/mol
Exact Mass397.21
IUPAC Name1-(3-tert-butylsulfanylpyrrolidin-1-yl)-3-(4-phenylmethoxyphenyl)propan-1-one
SMILESCC(C)(C)SC1CCN(C(=O)CCc2ccc(OCc3ccccc3)cc2)C1
InChIInChI=1S/C24H31NO2S/c1-24(2,3)28-22-15-16-25(17-22)23(26)14-11-19-9-12-21(13-10-19)27-18-20-7-5-4-6-8-20/h4-10,12-13,22H,11,14-18H2,1-3H3
InChIKeyAXPGYWDAXUOUDM-UHFFFAOYSA-N
XLogP5.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.58
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(3-tert-butylsulfanylpyrrolidin-1-yl)-3-(4-phenylmethoxyphenyl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butylsulfanylpyrrolidin-1-yl)-3-(4-phenylmethoxyphenyl)propan-1-one?
The IUPAC name of 1-(3-tert-butylsulfanylpyrrolidin-1-yl)-3-(4-phenylmethoxyphenyl)propan-1-one (CID 71805940) is 1-(3-tert-butylsulfanylpyrrolidin-1-yl)-3-(4-phenylmethoxyphenyl)propan-1-one.
What is the SMILES notation for 1-(3-tert-butylsulfanylpyrrolidin-1-yl)-3-(4-phenylmethoxyphenyl)propan-1-one?
The canonical SMILES for 1-(3-tert-butylsulfanylpyrrolidin-1-yl)-3-(4-phenylmethoxyphenyl)propan-1-one is CC(C)(C)SC1CCN(C(=O)CCc2ccc(OCc3ccccc3)cc2)C1.
What is the InChIKey of 1-(3-tert-butylsulfanylpyrrolidin-1-yl)-3-(4-phenylmethoxyphenyl)propan-1-one?
The InChIKey is AXPGYWDAXUOUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO2S/c1-24(2,3)28-22-15-16-25(17-22)23(26)14-11-19-9-12-21(13-10-19)27-18-20-7-5-4-6-8-20/h4-10,12-13,22H,11,14-18H2,1-3H3.
What are the key properties of 1-(3-tert-butylsulfanylpyrrolidin-1-yl)-3-(4-phenylmethoxyphenyl)propan-1-one?
1-(3-tert-butylsulfanylpyrrolidin-1-yl)-3-(4-phenylmethoxyphenyl)propan-1-one has a molecular weight of 397.58 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butylsulfanylpyrrolidin-1-yl)-3-(4-phenylmethoxyphenyl)propan-1-one is sourced from PubChem (CID 71805940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).