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

C5H13FN2O2S — CID 145307963

IUPAC(4-fluoropiperazin-1-yl)-dihydroxy-methyl-λ4-sulfane
SMILESCS(O)(O)N1CCN(F)CC1
InChIInChI=1S/C5H13FN2O2S/c1-11(9,10)8-4-2-7(6)3-5-8/h9-10H,2-5H2,1H3
InChIKeyPMBLXDNVQRJPGF-UHFFFAOYSA-N
MW184.24 g/mol
LogP0.78
Rot. Bonds1

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

(4-fluoropiperazin-1-yl)-dihydroxy-methyl-λ4-sulfane (PubChem CID 145307963) has the molecular formula C5H13FN2O2S and a molecular weight of 184.24 g/mol. Its IUPAC name is (4-fluoropiperazin-1-yl)-dihydroxy-methyl-λ4-sulfane.

Molecular Properties

Compound Name(4-fluoropiperazin-1-yl)-dihydroxy-methyl-λ4-sulfane
PubChem CID145307963
Molecular FormulaC5H13FN2O2S
Molecular Weight184.24 g/mol
Exact Mass184.07
IUPAC Name(4-fluoropiperazin-1-yl)-dihydroxy-methyl-λ4-sulfane
SMILESCS(O)(O)N1CCN(F)CC1
InChIInChI=1S/C5H13FN2O2S/c1-11(9,10)8-4-2-7(6)3-5-8/h9-10H,2-5H2,1H3
InChIKeyPMBLXDNVQRJPGF-UHFFFAOYSA-N
XLogP0.78
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Fluoro-4-methylsulfonylpiperazine
CID 91190215
(4,4-Dimethylpiperazin-4-ium-1-yl)-dihydroxy-methyl-lambda4-sulfane;ethane
CID 142131996
Dihydroxy-methyl-(4-methylpiperazin-1-yl)-lambda4-sulfane
CID 142983662
Dihydroxy-methyl-(4-sulfanylpiperazin-1-yl)-lambda4-sulfane
CID 153363048
Potassium dihydroxy-methyl-piperazin-4-id-1-yl-lambda4-sulfane
CID 178630314
(4,4-Dimethylpiperazin-4-ium-1-yl)-dihydroxy-methyl-lambda4-sulfane
CID 142131997

Frequently Asked Questions

What is the IUPAC name of (4-fluoropiperazin-1-yl)-dihydroxy-methyl-λ4-sulfane?
The IUPAC name of (4-fluoropiperazin-1-yl)-dihydroxy-methyl-λ4-sulfane (CID 145307963) is (4-fluoropiperazin-1-yl)-dihydroxy-methyl-λ4-sulfane.
What is the SMILES notation for (4-fluoropiperazin-1-yl)-dihydroxy-methyl-λ4-sulfane?
The canonical SMILES for (4-fluoropiperazin-1-yl)-dihydroxy-methyl-λ4-sulfane is CS(O)(O)N1CCN(F)CC1.
What is the InChIKey of (4-fluoropiperazin-1-yl)-dihydroxy-methyl-λ4-sulfane?
The InChIKey is PMBLXDNVQRJPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13FN2O2S/c1-11(9,10)8-4-2-7(6)3-5-8/h9-10H,2-5H2,1H3.
What are the key properties of (4-fluoropiperazin-1-yl)-dihydroxy-methyl-λ4-sulfane?
(4-fluoropiperazin-1-yl)-dihydroxy-methyl-λ4-sulfane has a molecular weight of 184.24 g/mol, XLogP of 0.78, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoropiperazin-1-yl)-dihydroxy-methyl-λ4-sulfane is sourced from PubChem (CID 145307963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).