1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one

C22H25NO3S — CID 24576156

IUPAC1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one
SMILESCc1ccc(SC(C)C(=O)N2CCCC2c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C22H25NO3S/c1-15-5-8-18(9-6-15)27-16(2)22(24)23-11-3-4-19(23)17-7-10-20-21(14-17)26-13-12-25-20/h5-10,14,16,19H,3-4,11-13H2,1-2H3
InChIKeyXFGACSADCFCTSO-UHFFFAOYSA-N
MW383.51 g/mol
LogP4.61
Rot. Bonds4

About 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one (PubChem CID 24576156) has the molecular formula C22H25NO3S and a molecular weight of 383.51 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one
PubChem CID24576156
Molecular FormulaC22H25NO3S
Molecular Weight383.51 g/mol
Exact Mass383.16
IUPAC Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one
SMILESCc1ccc(SC(C)C(=O)N2CCCC2c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C22H25NO3S/c1-15-5-8-18(9-6-15)27-16(2)22(24)23-11-3-4-19(23)17-7-10-20-21(14-17)26-13-12-25-20/h5-10,14,16,19H,3-4,11-13H2,1-2H3
InChIKeyXFGACSADCFCTSO-UHFFFAOYSA-N
XLogP4.61
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)sulfanyl-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propan-1-one
CID 24670726
(2R)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119270155
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 9398885
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 43033918
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119687443
(2R)-1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-imidazol-1-ylpropan-1-one
CID 94035597
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 51856304
1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(2,4-dimethylphenyl)sulfanylethanone
CID 9347694
2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 4961580
[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 100838850
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 41207851
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 41105628

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one?
The IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one (CID 24576156) is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one.
What is the SMILES notation for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one?
The canonical SMILES for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one is Cc1ccc(SC(C)C(=O)N2CCCC2c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one?
The InChIKey is XFGACSADCFCTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3S/c1-15-5-8-18(9-6-15)27-16(2)22(24)23-11-3-4-19(23)17-7-10-20-21(14-17)26-13-12-25-20/h5-10,14,16,19H,3-4,11-13H2,1-2H3.
What are the key properties of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one?
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one has a molecular weight of 383.51 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one is sourced from PubChem (CID 24576156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).