2-(2-chlorophenyl)-1-[(3R)-3-methylsulfanylpyrrolidin-1-yl]ethanone

C13H16ClNOS — CID 99903244

IUPAC2-(2-chlorophenyl)-1-[(3R)-3-methylsulfanylpyrrolidin-1-yl]ethanone
SMILESCS[C@@H]1CCN(C(=O)Cc2ccccc2Cl)C1
InChIInChI=1S/C13H16ClNOS/c1-17-11-6-7-15(9-11)13(16)8-10-4-2-3-5-12(10)14/h2-5,11H,6-9H2,1H3/t11-/m1/s1
InChIKeyLVIRMTSGTIPXBQ-LLVKDONJSA-N
MW269.80 g/mol
LogP2.85
Rot. Bonds3

About 2-(2-chlorophenyl)-1-[(3R)-3-methylsulfanylpyrrolidin-1-yl]ethanone

2-(2-chlorophenyl)-1-[(3R)-3-methylsulfanylpyrrolidin-1-yl]ethanone (PubChem CID 99903244) has the molecular formula C13H16ClNOS and a molecular weight of 269.80 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-1-[(3R)-3-methylsulfanylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chlorophenyl)-1-[(3R)-3-methylsulfanylpyrrolidin-1-yl]ethanone
PubChem CID99903244
Molecular FormulaC13H16ClNOS
Molecular Weight269.80 g/mol
Exact Mass269.06
IUPAC Name2-(2-chlorophenyl)-1-[(3R)-3-methylsulfanylpyrrolidin-1-yl]ethanone
SMILESCS[C@@H]1CCN(C(=O)Cc2ccccc2Cl)C1
InChIInChI=1S/C13H16ClNOS/c1-17-11-6-7-15(9-11)13(16)8-10-4-2-3-5-12(10)14/h2-5,11H,6-9H2,1H3/t11-/m1/s1
InChIKeyLVIRMTSGTIPXBQ-LLVKDONJSA-N
XLogP2.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.80
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromopyrrolidin-1-yl)-2-(2-chlorophenyl)ethanone
CID 80677513
2-(2-chlorophenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 62372874
2-(2-chlorophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 90382743
2-(2-chlorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115746322
2-(2-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride
CID 119638440
2-(2-chlorophenyl)-1-[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]ethanone
CID 94796002
2-(2-chlorophenyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 65449559
1-[4-(chloromethyl)piperidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 63397989
2-(2-chlorophenyl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone
CID 91921417
1-[(3R)-3-aminopiperidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 102978347
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 71805583
1-[4-(bromomethyl)piperidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 80677921

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-1-[(3R)-3-methylsulfanylpyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2-chlorophenyl)-1-[(3R)-3-methylsulfanylpyrrolidin-1-yl]ethanone (CID 99903244) is 2-(2-chlorophenyl)-1-[(3R)-3-methylsulfanylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chlorophenyl)-1-[(3R)-3-methylsulfanylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2-chlorophenyl)-1-[(3R)-3-methylsulfanylpyrrolidin-1-yl]ethanone is CS[C@@H]1CCN(C(=O)Cc2ccccc2Cl)C1.
What is the InChIKey of 2-(2-chlorophenyl)-1-[(3R)-3-methylsulfanylpyrrolidin-1-yl]ethanone?
The InChIKey is LVIRMTSGTIPXBQ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16ClNOS/c1-17-11-6-7-15(9-11)13(16)8-10-4-2-3-5-12(10)14/h2-5,11H,6-9H2,1H3/t11-/m1/s1.
What are the key properties of 2-(2-chlorophenyl)-1-[(3R)-3-methylsulfanylpyrrolidin-1-yl]ethanone?
2-(2-chlorophenyl)-1-[(3R)-3-methylsulfanylpyrrolidin-1-yl]ethanone has a molecular weight of 269.80 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-1-[(3R)-3-methylsulfanylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 99903244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).