4-[4-(3-methylphenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol

C15H22N2O3S — CID 60703870

IUPAC4-[4-(3-methylphenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol
SMILESCc1cccc(N2CCN(C3CS(=O)(=O)CC3O)CC2)c1
InChIInChI=1S/C15H22N2O3S/c1-12-3-2-4-13(9-12)16-5-7-17(8-6-16)14-10-21(19,20)11-15(14)18/h2-4,9,14-15,18H,5-8,10-11H2,1H3
InChIKeyJXSSBYGSLHGAOA-UHFFFAOYSA-N
MW310.42 g/mol
LogP0.27
Rot. Bonds2

About 4-[4-(3-methylphenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol

4-[4-(3-methylphenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol (PubChem CID 60703870) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 4-[4-(3-methylphenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-[4-(3-methylphenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol
PubChem CID60703870
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name4-[4-(3-methylphenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol
SMILESCc1cccc(N2CCN(C3CS(=O)(=O)CC3O)CC2)c1
InChIInChI=1S/C15H22N2O3S/c1-12-3-2-4-13(9-12)16-5-7-17(8-6-16)14-10-21(19,20)11-15(14)18/h2-4,9,14-15,18H,5-8,10-11H2,1H3
InChIKeyJXSSBYGSLHGAOA-UHFFFAOYSA-N
XLogP0.27
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4-(3-methylphenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol with MolForge

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Related Compounds

(3S,4R)-3-(4-chlorophenyl)sulfonyl-4-[4-(3-methylphenyl)piperazin-1-yl]thiolane 1,1-dioxide
CID 124655620
(3S,4S)-4-(aziridin-1-yl)-1,1-dioxothiolan-3-ol
CID 6357828
4-[4-(3-methylphenyl)piperazin-1-yl]benzoic acid
CID 43826187
(3S,4S)-1,1-dioxo-4-(4-pyridin-2-ylpiperazin-1-yl)thiolan-3-ol
CID 51889324
4-[4-(3-methylphenyl)piperazin-1-yl]cyclohexan-1-one
CID 114762012
2-[4-(3-methylphenyl)piperazin-1-yl]cyclohexane-1-carbonitrile
CID 43291657
4-(3-methylphenyl)-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine 6,6-dioxide
CID 117005447
(3aR,6aR)-1-(3,4-dimethylphenyl)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7223396
(4aR,7aS)-1-(3-methylphenyl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
CID 98365698
1-(3-methylphenyl)piperidine-4-carboxylic acid
CID 59023368
4-(3-methylphenyl)piperazine-1-carbohydrazide
CID 43163880
1-methyl-4-(3-methylphenyl)-1,4-diazepane
CID 118420862

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methylphenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-[4-(3-methylphenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol (CID 60703870) is 4-[4-(3-methylphenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-[4-(3-methylphenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-[4-(3-methylphenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol is Cc1cccc(N2CCN(C3CS(=O)(=O)CC3O)CC2)c1.
What is the InChIKey of 4-[4-(3-methylphenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol?
The InChIKey is JXSSBYGSLHGAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-12-3-2-4-13(9-12)16-5-7-17(8-6-16)14-10-21(19,20)11-15(14)18/h2-4,9,14-15,18H,5-8,10-11H2,1H3.
What are the key properties of 4-[4-(3-methylphenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol?
4-[4-(3-methylphenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol has a molecular weight of 310.42 g/mol, XLogP of 0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methylphenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 60703870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).