dihydroxy-methyl-(4-methylpiperazin-1-yl)-λ4-sulfane

C6H16N2O2S — CID 142983662

IUPACdihydroxy-methyl-(4-methylpiperazin-1-yl)-λ4-sulfane
SMILESCN1CCN(S(C)(O)O)CC1
InChIInChI=1S/C6H16N2O2S/c1-7-3-5-8(6-4-7)11(2,9)10/h9-10H,3-6H2,1-2H3
InChIKeyPEHOXULJGUZVLJ-UHFFFAOYSA-N
MW180.27 g/mol
LogP0.53
Rot. Bonds1

About dihydroxy-methyl-(4-methylpiperazin-1-yl)-λ4-sulfane

dihydroxy-methyl-(4-methylpiperazin-1-yl)-λ4-sulfane (PubChem CID 142983662) has the molecular formula C6H16N2O2S and a molecular weight of 180.27 g/mol. Its IUPAC name is dihydroxy-methyl-(4-methylpiperazin-1-yl)-λ4-sulfane.

Molecular Properties

Compound Namedihydroxy-methyl-(4-methylpiperazin-1-yl)-λ4-sulfane
PubChem CID142983662
Molecular FormulaC6H16N2O2S
Molecular Weight180.27 g/mol
Exact Mass180.09
IUPAC Namedihydroxy-methyl-(4-methylpiperazin-1-yl)-λ4-sulfane
SMILESCN1CCN(S(C)(O)O)CC1
InChIInChI=1S/C6H16N2O2S/c1-7-3-5-8(6-4-7)11(2,9)10/h9-10H,3-6H2,1-2H3
InChIKeyPEHOXULJGUZVLJ-UHFFFAOYSA-N
XLogP0.53
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dihydroxy-methyl-(4-methylpiperazin-1-yl)-λ4-sulfane?
The IUPAC name of dihydroxy-methyl-(4-methylpiperazin-1-yl)-λ4-sulfane (CID 142983662) is dihydroxy-methyl-(4-methylpiperazin-1-yl)-λ4-sulfane.
What is the SMILES notation for dihydroxy-methyl-(4-methylpiperazin-1-yl)-λ4-sulfane?
The canonical SMILES for dihydroxy-methyl-(4-methylpiperazin-1-yl)-λ4-sulfane is CN1CCN(S(C)(O)O)CC1.
What is the InChIKey of dihydroxy-methyl-(4-methylpiperazin-1-yl)-λ4-sulfane?
The InChIKey is PEHOXULJGUZVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N2O2S/c1-7-3-5-8(6-4-7)11(2,9)10/h9-10H,3-6H2,1-2H3.
What are the key properties of dihydroxy-methyl-(4-methylpiperazin-1-yl)-λ4-sulfane?
dihydroxy-methyl-(4-methylpiperazin-1-yl)-λ4-sulfane has a molecular weight of 180.27 g/mol, XLogP of 0.53, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxy-methyl-(4-methylpiperazin-1-yl)-λ4-sulfane is sourced from PubChem (CID 142983662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).