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

C5H14N2O2S2 — CID 153363048

IUPACdihydroxy-methyl-(4-sulfanylpiperazin-1-yl)-λ4-sulfane
SMILESCS(O)(O)N1CCN(S)CC1
InChIInChI=1S/C5H14N2O2S2/c1-11(8,9)7-4-2-6(10)3-5-7/h8-10H,2-5H2,1H3
InChIKeyUSQDEPXKSCXTQZ-UHFFFAOYSA-N
MW198.31 g/mol
LogP0.74
Rot. Bonds1

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

dihydroxy-methyl-(4-sulfanylpiperazin-1-yl)-λ4-sulfane (PubChem CID 153363048) has the molecular formula C5H14N2O2S2 and a molecular weight of 198.31 g/mol. Its IUPAC name is dihydroxy-methyl-(4-sulfanylpiperazin-1-yl)-λ4-sulfane.

Molecular Properties

Compound Namedihydroxy-methyl-(4-sulfanylpiperazin-1-yl)-λ4-sulfane
PubChem CID153363048
Molecular FormulaC5H14N2O2S2
Molecular Weight198.31 g/mol
Exact Mass198.05
IUPAC Namedihydroxy-methyl-(4-sulfanylpiperazin-1-yl)-λ4-sulfane
SMILESCS(O)(O)N1CCN(S)CC1
InChIInChI=1S/C5H14N2O2S2/c1-11(8,9)7-4-2-6(10)3-5-7/h8-10H,2-5H2,1H3
InChIKeyUSQDEPXKSCXTQZ-UHFFFAOYSA-N
XLogP0.74
TPSA46.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dihydroxy-methyl-(4-sulfanylpiperazin-1-yl)-λ4-sulfane?
The IUPAC name of dihydroxy-methyl-(4-sulfanylpiperazin-1-yl)-λ4-sulfane (CID 153363048) is dihydroxy-methyl-(4-sulfanylpiperazin-1-yl)-λ4-sulfane.
What is the SMILES notation for dihydroxy-methyl-(4-sulfanylpiperazin-1-yl)-λ4-sulfane?
The canonical SMILES for dihydroxy-methyl-(4-sulfanylpiperazin-1-yl)-λ4-sulfane is CS(O)(O)N1CCN(S)CC1.
What is the InChIKey of dihydroxy-methyl-(4-sulfanylpiperazin-1-yl)-λ4-sulfane?
The InChIKey is USQDEPXKSCXTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H14N2O2S2/c1-11(8,9)7-4-2-6(10)3-5-7/h8-10H,2-5H2,1H3.
What are the key properties of dihydroxy-methyl-(4-sulfanylpiperazin-1-yl)-λ4-sulfane?
dihydroxy-methyl-(4-sulfanylpiperazin-1-yl)-λ4-sulfane has a molecular weight of 198.31 g/mol, XLogP of 0.74, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxy-methyl-(4-sulfanylpiperazin-1-yl)-λ4-sulfane is sourced from PubChem (CID 153363048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).