1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylphenyl]butan-1-one

C16H21NO2S — CID 82164633

IUPAC1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylphenyl]butan-1-one
SMILESCCCC(=O)c1ccc(SCC(=O)N2CCCC2)cc1
InChIInChI=1S/C16H21NO2S/c1-2-5-15(18)13-6-8-14(9-7-13)20-12-16(19)17-10-3-4-11-17/h6-9H,2-5,10-12H2,1H3
InChIKeyYBEPJPTWBYYREQ-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.38
Rot. Bonds6

About 1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylphenyl]butan-1-one

1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylphenyl]butan-1-one (PubChem CID 82164633) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is 1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylphenyl]butan-1-one.

Molecular Properties

Compound Name1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylphenyl]butan-1-one
PubChem CID82164633
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylphenyl]butan-1-one
SMILESCCCC(=O)c1ccc(SCC(=O)N2CCCC2)cc1
InChIInChI=1S/C16H21NO2S/c1-2-5-15(18)13-6-8-14(9-7-13)20-12-16(19)17-10-3-4-11-17/h6-9H,2-5,10-12H2,1H3
InChIKeyYBEPJPTWBYYREQ-UHFFFAOYSA-N
XLogP3.38
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoic acid
CID 16791377
4-[2-(azocan-1-yl)-2-oxoethyl]sulfanylbenzoic acid
CID 43242305
1-[4-(2-oxopropylsulfanyl)phenyl]butan-1-one
CID 82164674
2-(4-hydroxyphenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 61031200
1-(4-ethylsulfanylphenyl)butan-1-one
CID 82052811
2-[4-(hydroxymethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 113371968
1-(azepan-1-yl)-2-naphthalen-2-ylsulfanylethanone
CID 56736237
1-(4-nonylsulfanylphenyl)butan-1-one
CID 98903878
1-(azepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 2097562
2-(3,4-difluorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 51073254
1-[3-amino-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]butan-1-one
CID 82064250
2-(3-acetylphenyl)sulfanyl-1-(azepan-1-yl)ethanone
CID 64663107

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylphenyl]butan-1-one?
The IUPAC name of 1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylphenyl]butan-1-one (CID 82164633) is 1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylphenyl]butan-1-one.
What is the SMILES notation for 1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylphenyl]butan-1-one?
The canonical SMILES for 1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylphenyl]butan-1-one is CCCC(=O)c1ccc(SCC(=O)N2CCCC2)cc1.
What is the InChIKey of 1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylphenyl]butan-1-one?
The InChIKey is YBEPJPTWBYYREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-2-5-15(18)13-6-8-14(9-7-13)20-12-16(19)17-10-3-4-11-17/h6-9H,2-5,10-12H2,1H3.
What are the key properties of 1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylphenyl]butan-1-one?
1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylphenyl]butan-1-one has a molecular weight of 291.42 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylphenyl]butan-1-one is sourced from PubChem (CID 82164633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).