3-(2-methylphenyl)sulfanyl-1-piperazin-1-ylpropan-1-one

C14H20N2OS — CID 39282675

IUPAC3-(2-methylphenyl)sulfanyl-1-piperazin-1-ylpropan-1-one
SMILESCc1ccccc1SCCC(=O)N1CCNCC1
InChIInChI=1S/C14H20N2OS/c1-12-4-2-3-5-13(12)18-11-6-14(17)16-9-7-15-8-10-16/h2-5,15H,6-11H2,1H3
InChIKeyYZSBSVMRRFPPAA-UHFFFAOYSA-N
MW264.39 g/mol
LogP1.91
Rot. Bonds4

About 3-(2-methylphenyl)sulfanyl-1-piperazin-1-ylpropan-1-one

3-(2-methylphenyl)sulfanyl-1-piperazin-1-ylpropan-1-one (PubChem CID 39282675) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 3-(2-methylphenyl)sulfanyl-1-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-(2-methylphenyl)sulfanyl-1-piperazin-1-ylpropan-1-one
PubChem CID39282675
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name3-(2-methylphenyl)sulfanyl-1-piperazin-1-ylpropan-1-one
SMILESCc1ccccc1SCCC(=O)N1CCNCC1
InChIInChI=1S/C14H20N2OS/c1-12-4-2-3-5-13(12)18-11-6-14(17)16-9-7-15-8-10-16/h2-5,15H,6-11H2,1H3
InChIKeyYZSBSVMRRFPPAA-UHFFFAOYSA-N
XLogP1.91
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,6-dimethylphenyl)-1-piperazin-1-ylpropan-1-one
CID 110833337
1-piperazin-1-yl-3-thiophen-2-ylsulfanylpropan-1-one
CID 62544572
2-methyl-2-(2-methylphenyl)sulfanyl-1-piperazin-1-ylpropan-1-one
CID 39284870
2-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 28708758
4-(2-methylphenoxy)-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119403750
2-(3-amino-2-methylphenyl)sulfanyl-1-piperazin-1-ylethanone
CID 79143784
2,2-dimethyl-1-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]propan-1-one
CID 134021519
2-[(3-methyl-2-pyridinyl)amino]-1-piperazin-1-ylethanone
CID 62255323
4-(2-hydroxy-6-methylphenyl)-1-piperazin-1-ylpentan-1-one
CID 83923767
1-piperazin-1-yl-3-propan-2-ylsulfanylpropan-1-one
CID 62544723
1-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-(2-methylphenyl)sulfanylpropan-1-one
CID 3375206
3-phenyl-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119401565

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)sulfanyl-1-piperazin-1-ylpropan-1-one?
The IUPAC name of 3-(2-methylphenyl)sulfanyl-1-piperazin-1-ylpropan-1-one (CID 39282675) is 3-(2-methylphenyl)sulfanyl-1-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 3-(2-methylphenyl)sulfanyl-1-piperazin-1-ylpropan-1-one?
The canonical SMILES for 3-(2-methylphenyl)sulfanyl-1-piperazin-1-ylpropan-1-one is Cc1ccccc1SCCC(=O)N1CCNCC1.
What is the InChIKey of 3-(2-methylphenyl)sulfanyl-1-piperazin-1-ylpropan-1-one?
The InChIKey is YZSBSVMRRFPPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-12-4-2-3-5-13(12)18-11-6-14(17)16-9-7-15-8-10-16/h2-5,15H,6-11H2,1H3.
What are the key properties of 3-(2-methylphenyl)sulfanyl-1-piperazin-1-ylpropan-1-one?
3-(2-methylphenyl)sulfanyl-1-piperazin-1-ylpropan-1-one has a molecular weight of 264.39 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)sulfanyl-1-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 39282675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).