1-[4-[dihydroxy(methyl)-λ4-sulfanyl]piperazin-1-yl]ethanone

C7H16N2O3S — CID 143959720

IUPAC1-[4-[dihydroxy(methyl)-λ4-sulfanyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(S(C)(O)O)CC1
InChIInChI=1S/C7H16N2O3S/c1-7(10)8-3-5-9(6-4-8)13(2,11)12/h11-12H,3-6H2,1-2H3
InChIKeyYCAYXGFYSNATTR-UHFFFAOYSA-N
MW208.28 g/mol
LogP0.45
Rot. Bonds1

About 1-[4-[dihydroxy(methyl)-λ4-sulfanyl]piperazin-1-yl]ethanone

1-[4-[dihydroxy(methyl)-λ4-sulfanyl]piperazin-1-yl]ethanone (PubChem CID 143959720) has the molecular formula C7H16N2O3S and a molecular weight of 208.28 g/mol. Its IUPAC name is 1-[4-[dihydroxy(methyl)-λ4-sulfanyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[dihydroxy(methyl)-λ4-sulfanyl]piperazin-1-yl]ethanone
PubChem CID143959720
Molecular FormulaC7H16N2O3S
Molecular Weight208.28 g/mol
Exact Mass208.09
IUPAC Name1-[4-[dihydroxy(methyl)-λ4-sulfanyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(S(C)(O)O)CC1
InChIInChI=1S/C7H16N2O3S/c1-7(10)8-3-5-9(6-4-8)13(2,11)12/h11-12H,3-6H2,1-2H3
InChIKeyYCAYXGFYSNATTR-UHFFFAOYSA-N
XLogP0.45
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[dihydroxy(methyl)-λ4-sulfanyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[dihydroxy(methyl)-λ4-sulfanyl]piperazin-1-yl]ethanone (CID 143959720) is 1-[4-[dihydroxy(methyl)-λ4-sulfanyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[dihydroxy(methyl)-λ4-sulfanyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[dihydroxy(methyl)-λ4-sulfanyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(S(C)(O)O)CC1.
What is the InChIKey of 1-[4-[dihydroxy(methyl)-λ4-sulfanyl]piperazin-1-yl]ethanone?
The InChIKey is YCAYXGFYSNATTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O3S/c1-7(10)8-3-5-9(6-4-8)13(2,11)12/h11-12H,3-6H2,1-2H3.
What are the key properties of 1-[4-[dihydroxy(methyl)-λ4-sulfanyl]piperazin-1-yl]ethanone?
1-[4-[dihydroxy(methyl)-λ4-sulfanyl]piperazin-1-yl]ethanone has a molecular weight of 208.28 g/mol, XLogP of 0.45, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[dihydroxy(methyl)-λ4-sulfanyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 143959720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).