(5-chloro-2-methylsulfanylphenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride

C13H18Cl2N2OS — CID 51059922

IUPAC(5-chloro-2-methylsulfanylphenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCSc1ccc(Cl)cc1C(=O)N1CCN(C)CC1.Cl
InChIInChI=1S/C13H17ClN2OS.ClH/c1-15-5-7-16(8-6-15)13(17)11-9-10(14)3-4-12(11)18-2;/h3-4,9H,5-8H2,1-2H3;1H
InChIKeyJCZYTLXETUPZBI-UHFFFAOYSA-N
MW321.27 g/mol
LogP2.87
Rot. Bonds2

About (5-chloro-2-methylsulfanylphenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride

(5-chloro-2-methylsulfanylphenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 51059922) has the molecular formula C13H18Cl2N2OS and a molecular weight of 321.27 g/mol. Its IUPAC name is (5-chloro-2-methylsulfanylphenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(5-chloro-2-methylsulfanylphenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
PubChem CID51059922
Molecular FormulaC13H18Cl2N2OS
Molecular Weight321.27 g/mol
Exact Mass320.05
IUPAC Name(5-chloro-2-methylsulfanylphenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCSc1ccc(Cl)cc1C(=O)N1CCN(C)CC1.Cl
InChIInChI=1S/C13H17ClN2OS.ClH/c1-15-5-7-16(8-6-15)13(17)11-9-10(14)3-4-12(11)18-2;/h3-4,9H,5-8H2,1-2H3;1H
InChIKeyJCZYTLXETUPZBI-UHFFFAOYSA-N
XLogP2.87
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.27
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-chloro-2-[2-(4-methylpiperazine-1-carbonyl)phenyl]sulfanylphenyl]ethanone;hydrochloride
CID 3022126
(3,5-dichloro-2-hydroxyphenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 45044872
[2-[4-chloro-2-[(1S)-1-hydroxyethyl]phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone
CID 1043991
2-(5-chloro-2-methylsulfanylphenyl)-2-oxoacetic acid
CID 117333337
(5-chloro-2-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 60675583
azepan-1-yl-(5-chloro-2-fluorophenyl)methanone
CID 60675642
(5-chloro-2-fluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 47136662
2-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]propanenitrile
CID 63337547
(5-chloro-2-fluorophenyl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95351618
(4-chloro-3-fluorophenyl)-(4-methylpiperazin-1-yl)methanone
CID 103875464
[4-(2,5-dichlorobenzoyl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 108533710
[4-(1-aminoethyl)piperidin-1-yl]-(5-chloro-2-fluorophenyl)methanone;hydrochloride
CID 119519531

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methylsulfanylphenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride?
The IUPAC name of (5-chloro-2-methylsulfanylphenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride (CID 51059922) is (5-chloro-2-methylsulfanylphenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride.
What is the SMILES notation for (5-chloro-2-methylsulfanylphenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride?
The canonical SMILES for (5-chloro-2-methylsulfanylphenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride is CSc1ccc(Cl)cc1C(=O)N1CCN(C)CC1.Cl.
What is the InChIKey of (5-chloro-2-methylsulfanylphenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride?
The InChIKey is JCZYTLXETUPZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2OS.ClH/c1-15-5-7-16(8-6-15)13(17)11-9-10(14)3-4-12(11)18-2;/h3-4,9H,5-8H2,1-2H3;1H.
What are the key properties of (5-chloro-2-methylsulfanylphenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride?
(5-chloro-2-methylsulfanylphenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 321.27 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methylsulfanylphenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 51059922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).