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

C15H23ClN2OS — CID 82264910

IUPAC1-(5-chloro-2-methylsulfanylphenyl)-2-methyl-3-piperazin-1-ylpropan-1-ol
SMILESCSc1ccc(Cl)cc1C(O)C(C)CN1CCNCC1
InChIInChI=1S/C15H23ClN2OS/c1-11(10-18-7-5-17-6-8-18)15(19)13-9-12(16)3-4-14(13)20-2/h3-4,9,11,15,17,19H,5-8,10H2,1-2H3
InChIKeyJJOIDXQCHHEMBJ-UHFFFAOYSA-N
MW314.88 g/mol
LogP2.64
Rot. Bonds5

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

1-(5-chloro-2-methylsulfanylphenyl)-2-methyl-3-piperazin-1-ylpropan-1-ol (PubChem CID 82264910) has the molecular formula C15H23ClN2OS and a molecular weight of 314.88 g/mol. Its IUPAC name is 1-(5-chloro-2-methylsulfanylphenyl)-2-methyl-3-piperazin-1-ylpropan-1-ol.

Molecular Properties

Compound Name1-(5-chloro-2-methylsulfanylphenyl)-2-methyl-3-piperazin-1-ylpropan-1-ol
PubChem CID82264910
Molecular FormulaC15H23ClN2OS
Molecular Weight314.88 g/mol
Exact Mass314.12
IUPAC Name1-(5-chloro-2-methylsulfanylphenyl)-2-methyl-3-piperazin-1-ylpropan-1-ol
SMILESCSc1ccc(Cl)cc1C(O)C(C)CN1CCNCC1
InChIInChI=1S/C15H23ClN2OS/c1-11(10-18-7-5-17-6-8-18)15(19)13-9-12(16)3-4-14(13)20-2/h3-4,9,11,15,17,19H,5-8,10H2,1-2H3
InChIKeyJJOIDXQCHHEMBJ-UHFFFAOYSA-N
XLogP2.64
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.88
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromo-2-fluorophenyl)-2-methyl-3-piperazin-1-ylpropan-1-ol
CID 82263447
1-(5-chloro-2-methylsulfanylphenyl)-2-methyl-3-piperazin-1-ylpropan-1-one
CID 82264911
2-methyl-1-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol
CID 82264442
2-methyl-1-(4-methylnaphthalen-1-yl)-3-piperazin-1-ylpropan-1-ol
CID 82263132
(5-chloro-2-methylsulfanylphenyl)methanediol
CID 90940010
1-(3,6-dichlorocarbazol-9-yl)-3-piperazin-1-ylpropan-2-ol;dihydrochloride
CID 2729028
1-[(2R)-2-(4-chlorophenoxy)propyl]piperazine
CID 96925921
1-(3-chlorocarbazol-9-yl)-3-piperazin-1-ylpropan-2-ol;dihydrochloride
CID 24836635
1-[2-(2,5-difluorophenyl)propyl]piperazine
CID 82292755
1-[2-(5-chloro-2-propan-2-ylsulfanylphenyl)ethyl]piperazine
CID 82264855
1-(5-chloro-2-ethoxyphenyl)-2-piperazin-1-ylpropan-1-ol
CID 82263354
2-piperazin-1-yl-1-(2,3,4-trichlorophenyl)ethanol
CID 3955467

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylsulfanylphenyl)-2-methyl-3-piperazin-1-ylpropan-1-ol?
The IUPAC name of 1-(5-chloro-2-methylsulfanylphenyl)-2-methyl-3-piperazin-1-ylpropan-1-ol (CID 82264910) is 1-(5-chloro-2-methylsulfanylphenyl)-2-methyl-3-piperazin-1-ylpropan-1-ol.
What is the SMILES notation for 1-(5-chloro-2-methylsulfanylphenyl)-2-methyl-3-piperazin-1-ylpropan-1-ol?
The canonical SMILES for 1-(5-chloro-2-methylsulfanylphenyl)-2-methyl-3-piperazin-1-ylpropan-1-ol 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-ol?
The InChIKey is JJOIDXQCHHEMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2OS/c1-11(10-18-7-5-17-6-8-18)15(19)13-9-12(16)3-4-14(13)20-2/h3-4,9,11,15,17,19H,5-8,10H2,1-2H3.
What are the key properties of 1-(5-chloro-2-methylsulfanylphenyl)-2-methyl-3-piperazin-1-ylpropan-1-ol?
1-(5-chloro-2-methylsulfanylphenyl)-2-methyl-3-piperazin-1-ylpropan-1-ol has a molecular weight of 314.88 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 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-ol is sourced from PubChem (CID 82264910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).