2-(3-acetylphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one

C15H19NO2S — CID 64661117

IUPAC2-(3-acetylphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(=O)c1cccc(SC(C)C(=O)N2CCCC2)c1
InChIInChI=1S/C15H19NO2S/c1-11(17)13-6-5-7-14(10-13)19-12(2)15(18)16-8-3-4-9-16/h5-7,10,12H,3-4,8-9H2,1-2H3
InChIKeyJHWQRZLRUJUQLT-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.99
Rot. Bonds4

About 2-(3-acetylphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one

2-(3-acetylphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 64661117) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is 2-(3-acetylphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-(3-acetylphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
PubChem CID64661117
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC Name2-(3-acetylphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(=O)c1cccc(SC(C)C(=O)N2CCCC2)c1
InChIInChI=1S/C15H19NO2S/c1-11(17)13-6-5-7-14(10-13)19-12(2)15(18)16-8-3-4-9-16/h5-7,10,12H,3-4,8-9H2,1-2H3
InChIKeyJHWQRZLRUJUQLT-UHFFFAOYSA-N
XLogP2.99
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(azetidin-1-yl)-1-oxopropan-2-yl] 3-[1-(azetidin-1-yl)-1-oxopropan-2-yl]sulfanylbenzoate
CID 166279076
(2S)-1-(azepan-1-yl)-2-phenylsulfanylpropan-1-one
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(2R)-1-piperidin-1-yl-2-pyridin-4-ylsulfanylpropan-1-one
CID 125142459
2-(3-acetylphenyl)sulfanyl-1-(azepan-1-yl)ethanone
CID 64663107
(2R)-1-(4-acetylpiperazin-1-yl)-2-phenylsulfanylpropan-1-one
CID 39073895
(2R)-2-(4-methylphenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 39074926
2-(4-amino-3-methylphenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 79147877
(2S)-1-(azepan-1-yl)-2-(4-chlorophenyl)sulfanylpropan-1-one
CID 92662148
(2R)-2-(4-chlorophenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 785177
N-[4-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanylphenyl]acetamide
CID 27387195
2-(4-amino-3-chlorophenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 79149876
2-(4-methoxyphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 132760012

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetylphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-(3-acetylphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one (CID 64661117) is 2-(3-acetylphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-(3-acetylphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-(3-acetylphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one is CC(=O)c1cccc(SC(C)C(=O)N2CCCC2)c1.
What is the InChIKey of 2-(3-acetylphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is JHWQRZLRUJUQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-11(17)13-6-5-7-14(10-13)19-12(2)15(18)16-8-3-4-9-16/h5-7,10,12H,3-4,8-9H2,1-2H3.
What are the key properties of 2-(3-acetylphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one?
2-(3-acetylphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 277.39 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetylphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 64661117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).