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

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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).