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

C16H22Cl2N2OS — CID 119936713

IUPAC1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride
SMILESCl.O=C(CC1CSCCN1)N1CCCC1c1cccc(Cl)c1
InChIInChI=1S/C16H21ClN2OS.ClH/c17-13-4-1-3-12(9-13)15-5-2-7-19(15)16(20)10-14-11-21-8-6-18-14;/h1,3-4,9,14-15,18H,2,5-8,10-11H2;1H
InChIKeyXBCQWAPIFZRTMB-UHFFFAOYSA-N
MW361.34 g/mol
LogP3.52
Rot. Bonds3

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

1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride (PubChem CID 119936713) has the molecular formula C16H22Cl2N2OS and a molecular weight of 361.34 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride
PubChem CID119936713
Molecular FormulaC16H22Cl2N2OS
Molecular Weight361.34 g/mol
Exact Mass360.08
IUPAC Name1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride
SMILESCl.O=C(CC1CSCCN1)N1CCCC1c1cccc(Cl)c1
InChIInChI=1S/C16H21ClN2OS.ClH/c17-13-4-1-3-12(9-13)15-5-2-7-19(15)16(20)10-14-11-21-8-6-18-14;/h1,3-4,9,14-15,18H,2,5-8,10-11H2;1H
InChIKeyXBCQWAPIFZRTMB-UHFFFAOYSA-N
XLogP3.52
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.34
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119935933
1-[2-(4-fluorophenyl)piperidin-1-yl]-2-thiomorpholin-3-ylethanone
CID 119940114
1-[2-(2,3-dimethylphenyl)piperidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119939972
7-phenyl-1-(2-thiomorpholin-3-ylacetyl)-1,4-diazepan-5-one;hydrochloride
CID 119937231
2-(1-aminocyclobutyl)-1-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]ethanone
CID 97161070
1-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone
CID 119937739
1-(3-chlorophenyl)-3-thiomorpholin-3-ylpropan-2-one
CID 116586557
1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride
CID 119700018
1-(2-thiomorpholin-3-ylacetyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119936904
1-(2-methyl-3-phenylpyrrolidin-1-yl)-2-thiomorpholin-3-ylethanone
CID 119940002
1-(2,3-dimethylpiperidin-1-yl)-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119938341
1-[2-(3-chlorophenyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 60949572

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride?
The IUPAC name of 1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride (CID 119936713) is 1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride.
What is the SMILES notation for 1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride?
The canonical SMILES for 1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride is Cl.O=C(CC1CSCCN1)N1CCCC1c1cccc(Cl)c1.
What is the InChIKey of 1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride?
The InChIKey is XBCQWAPIFZRTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2OS.ClH/c17-13-4-1-3-12(9-13)15-5-2-7-19(15)16(20)10-14-11-21-8-6-18-14;/h1,3-4,9,14-15,18H,2,5-8,10-11H2;1H.
What are the key properties of 1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride?
1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride has a molecular weight of 361.34 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride is sourced from PubChem (CID 119936713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).