4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1,1-dioxothiolan-3-ol

C16H24N2O3S — CID 71900679

IUPAC4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1,1-dioxothiolan-3-ol
SMILESCc1ccccc1CN1CCN(C2CS(=O)(=O)CC2O)CC1
InChIInChI=1S/C16H24N2O3S/c1-13-4-2-3-5-14(13)10-17-6-8-18(9-7-17)15-11-22(20,21)12-16(15)19/h2-5,15-16,19H,6-12H2,1H3
InChIKeyWVOCCNFSZVPIKU-UHFFFAOYSA-N
MW324.45 g/mol
LogP0.27
Rot. Bonds3

About 4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1,1-dioxothiolan-3-ol

4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1,1-dioxothiolan-3-ol (PubChem CID 71900679) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is 4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1,1-dioxothiolan-3-ol
PubChem CID71900679
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1,1-dioxothiolan-3-ol
SMILESCc1ccccc1CN1CCN(C2CS(=O)(=O)CC2O)CC1
InChIInChI=1S/C16H24N2O3S/c1-13-4-2-3-5-14(13)10-17-6-8-18(9-7-17)15-11-22(20,21)12-16(15)19/h2-5,15-16,19H,6-12H2,1H3
InChIKeyWVOCCNFSZVPIKU-UHFFFAOYSA-N
XLogP0.27
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1,1-dioxothiolan-3-ol with MolForge

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Related Compounds

1-[(2-methylphenyl)methyl]azetidine;hydrochloride
CID 166756979
4-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carbaldehyde
CID 99976976
1-ethylsulfonyl-4-[(2-methylphenyl)methyl]piperazine
CID 770603
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 780102
(3S,4S)-1,1-dioxo-4-(4-pyridin-2-ylpiperazin-1-yl)thiolan-3-ol
CID 51889324
1-(3-methylcyclohexyl)-4-[(2-methylphenyl)methyl]piperazine;oxalic acid
CID 2879992
(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,1-dioxothiolan-3-ol
CID 98754195
4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]butanoic acid
CID 98020260
1-[[2-[[(2-methylphenyl)methylamino]methyl]phenyl]methyl]piperidin-4-ol
CID 111778128
1-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]piperidin-4-ol
CID 67960796
4-[(2-methylphenyl)methyl]-N-propylpiperazine-1-carboxamide
CID 47120804
2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 111123249

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1,1-dioxothiolan-3-ol (CID 71900679) is 4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1,1-dioxothiolan-3-ol is Cc1ccccc1CN1CCN(C2CS(=O)(=O)CC2O)CC1.
What is the InChIKey of 4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1,1-dioxothiolan-3-ol?
The InChIKey is WVOCCNFSZVPIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-13-4-2-3-5-14(13)10-17-6-8-18(9-7-17)15-11-22(20,21)12-16(15)19/h2-5,15-16,19H,6-12H2,1H3.
What are the key properties of 4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1,1-dioxothiolan-3-ol?
4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1,1-dioxothiolan-3-ol has a molecular weight of 324.45 g/mol, XLogP of 0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 71900679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).