1-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone

C17H23ClN2OS — CID 119937739

IUPAC1-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone
SMILESO=C(CC1CSCCN1)N1CCCC1Cc1ccccc1Cl
InChIInChI=1S/C17H23ClN2OS/c18-16-6-2-1-4-13(16)10-15-5-3-8-20(15)17(21)11-14-12-22-9-7-19-14/h1-2,4,6,14-15,19H,3,5,7-12H2
InChIKeyLJYSFKCBBQANEQ-UHFFFAOYSA-N
MW338.90 g/mol
LogP2.97
Rot. Bonds4

About 1-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone

1-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone (PubChem CID 119937739) has the molecular formula C17H23ClN2OS and a molecular weight of 338.90 g/mol. Its IUPAC name is 1-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone.

Molecular Properties

Compound Name1-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone
PubChem CID119937739
Molecular FormulaC17H23ClN2OS
Molecular Weight338.90 g/mol
Exact Mass338.12
IUPAC Name1-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone
SMILESO=C(CC1CSCCN1)N1CCCC1Cc1ccccc1Cl
InChIInChI=1S/C17H23ClN2OS/c18-16-6-2-1-4-13(16)10-15-5-3-8-20(15)17(21)11-14-12-22-9-7-19-14/h1-2,4,6,14-15,19H,3,5,7-12H2
InChIKeyLJYSFKCBBQANEQ-UHFFFAOYSA-N
XLogP2.97
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.90
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2-hydroxyethyl)piperidin-1-yl]-2-thiomorpholin-3-ylethanone
CID 66420023
1-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-2-morpholin-2-ylethanone
CID 122148242
1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119936713
4-amino-1-[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]butan-1-one
CID 124699273
1-[2-(4-fluorophenyl)piperidin-1-yl]-2-thiomorpholin-3-ylethanone
CID 119940114
1-(2-thiomorpholin-3-ylacetyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119936904
N-[[1-(2-thiomorpholin-3-ylacetyl)piperidin-2-yl]methyl]methanesulfonamide;hydrochloride
CID 119936744
1-(4-chloro-2,3-dihydroindol-1-yl)-2-thiomorpholin-3-ylethanone
CID 119939299
1-[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-2-(2-methoxyethylamino)ethanone
CID 124685548
1-(4-chloro-2,3-dihydroindol-1-yl)-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119939298
1-[2-(2,3-dimethylphenyl)piperidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119939972
1-piperidin-1-yl-2-thiomorpholin-3-ylethanone
CID 66423001

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone?
The IUPAC name of 1-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone (CID 119937739) is 1-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone.
What is the SMILES notation for 1-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone?
The canonical SMILES for 1-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone is O=C(CC1CSCCN1)N1CCCC1Cc1ccccc1Cl.
What is the InChIKey of 1-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone?
The InChIKey is LJYSFKCBBQANEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2OS/c18-16-6-2-1-4-13(16)10-15-5-3-8-20(15)17(21)11-14-12-22-9-7-19-14/h1-2,4,6,14-15,19H,3,5,7-12H2.
What are the key properties of 1-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone?
1-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone has a molecular weight of 338.90 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone is sourced from PubChem (CID 119937739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).