2-methyl-3-(4-methylpiperazin-1-yl)thiane-3-carboxylic acid

C12H22N2O2S — CID 79952364

IUPAC2-methyl-3-(4-methylpiperazin-1-yl)thiane-3-carboxylic acid
SMILESCC1SCCCC1(C(=O)O)N1CCN(C)CC1
InChIInChI=1S/C12H22N2O2S/c1-10-12(11(15)16,4-3-9-17-10)14-7-5-13(2)6-8-14/h10H,3-9H2,1-2H3,(H,15,16)
InChIKeyMKODDZVNNDFGJI-UHFFFAOYSA-N
MW258.39 g/mol
LogP0.97
Rot. Bonds2

About 2-methyl-3-(4-methylpiperazin-1-yl)thiane-3-carboxylic acid

2-methyl-3-(4-methylpiperazin-1-yl)thiane-3-carboxylic acid (PubChem CID 79952364) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 2-methyl-3-(4-methylpiperazin-1-yl)thiane-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-(4-methylpiperazin-1-yl)thiane-3-carboxylic acid
PubChem CID79952364
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Name2-methyl-3-(4-methylpiperazin-1-yl)thiane-3-carboxylic acid
SMILESCC1SCCCC1(C(=O)O)N1CCN(C)CC1
InChIInChI=1S/C12H22N2O2S/c1-10-12(11(15)16,4-3-9-17-10)14-7-5-13(2)6-8-14/h10H,3-9H2,1-2H3,(H,15,16)
InChIKeyMKODDZVNNDFGJI-UHFFFAOYSA-N
XLogP0.97
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-methylpiperazin-1-yl)thiane-3-carboxylic acid?
The IUPAC name of 2-methyl-3-(4-methylpiperazin-1-yl)thiane-3-carboxylic acid (CID 79952364) is 2-methyl-3-(4-methylpiperazin-1-yl)thiane-3-carboxylic acid.
What is the SMILES notation for 2-methyl-3-(4-methylpiperazin-1-yl)thiane-3-carboxylic acid?
The canonical SMILES for 2-methyl-3-(4-methylpiperazin-1-yl)thiane-3-carboxylic acid is CC1SCCCC1(C(=O)O)N1CCN(C)CC1.
What is the InChIKey of 2-methyl-3-(4-methylpiperazin-1-yl)thiane-3-carboxylic acid?
The InChIKey is MKODDZVNNDFGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-10-12(11(15)16,4-3-9-17-10)14-7-5-13(2)6-8-14/h10H,3-9H2,1-2H3,(H,15,16).
What are the key properties of 2-methyl-3-(4-methylpiperazin-1-yl)thiane-3-carboxylic acid?
2-methyl-3-(4-methylpiperazin-1-yl)thiane-3-carboxylic acid has a molecular weight of 258.39 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-methylpiperazin-1-yl)thiane-3-carboxylic acid is sourced from PubChem (CID 79952364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).