1-(5-chloro-2-methylsulfanylphenyl)-2-methyl-3-piperazin-1-ylpropan-1-one

C15H21ClN2OS — CID 82264911

IUPAC1-(5-chloro-2-methylsulfanylphenyl)-2-methyl-3-piperazin-1-ylpropan-1-one
SMILESCSc1ccc(Cl)cc1C(=O)C(C)CN1CCNCC1
InChIInChI=1S/C15H21ClN2OS/c1-11(10-18-7-5-17-6-8-18)15(19)13-9-12(16)3-4-14(13)20-2/h3-4,9,11,17H,5-8,10H2,1-2H3
InChIKeyJHOVRJPREIZPEH-UHFFFAOYSA-N
MW312.87 g/mol
LogP2.79
Rot. Bonds5

About 1-(5-chloro-2-methylsulfanylphenyl)-2-methyl-3-piperazin-1-ylpropan-1-one

1-(5-chloro-2-methylsulfanylphenyl)-2-methyl-3-piperazin-1-ylpropan-1-one (PubChem CID 82264911) has the molecular formula C15H21ClN2OS and a molecular weight of 312.87 g/mol. Its IUPAC name is 1-(5-chloro-2-methylsulfanylphenyl)-2-methyl-3-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name1-(5-chloro-2-methylsulfanylphenyl)-2-methyl-3-piperazin-1-ylpropan-1-one
PubChem CID82264911
Molecular FormulaC15H21ClN2OS
Molecular Weight312.87 g/mol
Exact Mass312.11
IUPAC Name1-(5-chloro-2-methylsulfanylphenyl)-2-methyl-3-piperazin-1-ylpropan-1-one
SMILESCSc1ccc(Cl)cc1C(=O)C(C)CN1CCNCC1
InChIInChI=1S/C15H21ClN2OS/c1-11(10-18-7-5-17-6-8-18)15(19)13-9-12(16)3-4-14(13)20-2/h3-4,9,11,17H,5-8,10H2,1-2H3
InChIKeyJHOVRJPREIZPEH-UHFFFAOYSA-N
XLogP2.79
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.87
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-chloro-2-methylsulfanylphenyl)-2-methyl-3-piperazin-1-ylpropan-1-ol
CID 82264910
2-methyl-1-naphthalen-1-yl-3-piperazin-1-ylpropan-1-one
CID 82262999
1-(2-chloro-4-propoxyphenyl)-2-methyl-3-piperazin-1-ylpropan-1-one
CID 82267669
1-(5-tert-butyl-2-hydroxyphenyl)-2-methyl-3-piperazin-1-ylpropan-1-one
CID 82264142
5-chloro-2-(piperazin-1-ylmethyl)benzoic acid
CID 117220906
1-(3-bromophenyl)-2-methyl-3-piperazin-1-ylpropan-1-one
CID 116924027
2-methyl-1-(5-methyl-2-propoxyphenyl)-3-piperazin-1-ylpropan-1-one
CID 82263426
1-[2-methoxy-4-(trifluoromethyl)phenyl]-2-methyl-3-piperazin-1-ylpropan-1-one
CID 82262939
1-(4-ethoxy-2,3-dimethylphenyl)-2-methyl-3-piperazin-1-ylpropan-1-one
CID 82266429
1-(2,3-dimethyl-4-propoxyphenyl)-2-methyl-3-piperazin-1-ylpropan-1-one
CID 82266405
1-(6-chloronaphthalen-2-yl)-2-methyl-3-piperidin-1-ylpropan-1-one
CID 12952373
2-bromo-1-(5-chloro-2-methylsulfanylphenyl)ethanone
CID 22462174

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylsulfanylphenyl)-2-methyl-3-piperazin-1-ylpropan-1-one?
The IUPAC name of 1-(5-chloro-2-methylsulfanylphenyl)-2-methyl-3-piperazin-1-ylpropan-1-one (CID 82264911) is 1-(5-chloro-2-methylsulfanylphenyl)-2-methyl-3-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 1-(5-chloro-2-methylsulfanylphenyl)-2-methyl-3-piperazin-1-ylpropan-1-one?
The canonical SMILES for 1-(5-chloro-2-methylsulfanylphenyl)-2-methyl-3-piperazin-1-ylpropan-1-one is CSc1ccc(Cl)cc1C(=O)C(C)CN1CCNCC1.
What is the InChIKey of 1-(5-chloro-2-methylsulfanylphenyl)-2-methyl-3-piperazin-1-ylpropan-1-one?
The InChIKey is JHOVRJPREIZPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2OS/c1-11(10-18-7-5-17-6-8-18)15(19)13-9-12(16)3-4-14(13)20-2/h3-4,9,11,17H,5-8,10H2,1-2H3.
What are the key properties of 1-(5-chloro-2-methylsulfanylphenyl)-2-methyl-3-piperazin-1-ylpropan-1-one?
1-(5-chloro-2-methylsulfanylphenyl)-2-methyl-3-piperazin-1-ylpropan-1-one has a molecular weight of 312.87 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylsulfanylphenyl)-2-methyl-3-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 82264911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).