2-[(2,4-dichlorophenyl)methylsulfanyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone

C15H20Cl2N2OS — CID 119649806

IUPAC2-[(2,4-dichlorophenyl)methylsulfanyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
SMILESCNCC1CCCN1C(=O)CSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H20Cl2N2OS/c1-18-8-13-3-2-6-19(13)15(20)10-21-9-11-4-5-12(16)7-14(11)17/h4-5,7,13,18H,2-3,6,8-10H2,1H3
InChIKeyFDAFTKNTFFLWFE-UHFFFAOYSA-N
MW347.31 g/mol
LogP3.44
Rot. Bonds6

About 2-[(2,4-dichlorophenyl)methylsulfanyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone

2-[(2,4-dichlorophenyl)methylsulfanyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone (PubChem CID 119649806) has the molecular formula C15H20Cl2N2OS and a molecular weight of 347.31 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methylsulfanyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methylsulfanyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
PubChem CID119649806
Molecular FormulaC15H20Cl2N2OS
Molecular Weight347.31 g/mol
Exact Mass346.07
IUPAC Name2-[(2,4-dichlorophenyl)methylsulfanyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
SMILESCNCC1CCCN1C(=O)CSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H20Cl2N2OS/c1-18-8-13-3-2-6-19(13)15(20)10-21-9-11-4-5-12(16)7-14(11)17/h4-5,7,13,18H,2-3,6,8-10H2,1H3
InChIKeyFDAFTKNTFFLWFE-UHFFFAOYSA-N
XLogP3.44
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.31
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-dichlorophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119648543
2-[(2,4-dichlorophenyl)methylsulfanyl]-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119561173
3-(4-chlorophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119649112
2-[(2,4-dichlorophenyl)methylsulfanyl]-1-(3-hydroxypiperidin-1-yl)ethanone
CID 110903824
2-(2,4-dichlorophenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 79030140
methyl 2-[1-[3-(2,4-dichlorophenyl)propanoyl]piperidin-2-yl]acetate
CID 60520938
(4-chloro-2-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484658
methyl 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate
CID 94038330
[2-(2,4-dichlorophenyl)cyclopropyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119648874
(2-bromo-4-chlorophenyl)-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124677503
2-(4-chlorophenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119650438
(4-chlorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119650883

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methylsulfanyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[(2,4-dichlorophenyl)methylsulfanyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone (CID 119649806) is 2-[(2,4-dichlorophenyl)methylsulfanyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methylsulfanyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methylsulfanyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone is CNCC1CCCN1C(=O)CSCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methylsulfanyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is FDAFTKNTFFLWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2N2OS/c1-18-8-13-3-2-6-19(13)15(20)10-21-9-11-4-5-12(16)7-14(11)17/h4-5,7,13,18H,2-3,6,8-10H2,1H3.
What are the key properties of 2-[(2,4-dichlorophenyl)methylsulfanyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone?
2-[(2,4-dichlorophenyl)methylsulfanyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 347.31 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methylsulfanyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 119649806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).