2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone;hydrochloride

C17H23Cl3N2OS — CID 18915143

IUPAC2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone;hydrochloride
SMILESCl.O=C(Cc1ccc(Cl)c(Cl)c1)N1CCSCC1CN1CCCC1
InChIInChI=1S/C17H22Cl2N2OS.ClH/c18-15-4-3-13(9-16(15)19)10-17(22)21-7-8-23-12-14(21)11-20-5-1-2-6-20;/h3-4,9,14H,1-2,5-8,10-12H2;1H
InChIKeyKMYJCKAJVSYGQE-UHFFFAOYSA-N
MW409.81 g/mol
LogP4.00
Rot. Bonds4

About 2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone;hydrochloride

2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone;hydrochloride (PubChem CID 18915143) has the molecular formula C17H23Cl3N2OS and a molecular weight of 409.81 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone;hydrochloride
PubChem CID18915143
Molecular FormulaC17H23Cl3N2OS
Molecular Weight409.81 g/mol
Exact Mass408.06
IUPAC Name2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone;hydrochloride
SMILESCl.O=C(Cc1ccc(Cl)c(Cl)c1)N1CCSCC1CN1CCCC1
InChIInChI=1S/C17H22Cl2N2OS.ClH/c18-15-4-3-13(9-16(15)19)10-17(22)21-7-8-23-12-14(21)11-20-5-1-2-6-20;/h3-4,9,14H,1-2,5-8,10-12H2;1H
InChIKeyKMYJCKAJVSYGQE-UHFFFAOYSA-N
XLogP4.00
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.81
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone;hydrochloride?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone;hydrochloride (CID 18915143) is 2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone;hydrochloride?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone;hydrochloride is Cl.O=C(Cc1ccc(Cl)c(Cl)c1)N1CCSCC1CN1CCCC1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone;hydrochloride?
The InChIKey is KMYJCKAJVSYGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N2OS.ClH/c18-15-4-3-13(9-16(15)19)10-17(22)21-7-8-23-12-14(21)11-20-5-1-2-6-20;/h3-4,9,14H,1-2,5-8,10-12H2;1H.
What are the key properties of 2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone;hydrochloride?
2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone;hydrochloride has a molecular weight of 409.81 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone;hydrochloride is sourced from PubChem (CID 18915143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).