2-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]sulfanylethanol

C13H20N3O3S+ — CID 7122386

IUPAC2-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]sulfanylethanol
SMILESC[NH+]1CCN(c2ccc([N+](=O)[O-])c(SCCO)c2)CC1
InChIInChI=1S/C13H19N3O3S/c1-14-4-6-15(7-5-14)11-2-3-12(16(18)19)13(10-11)20-9-8-17/h2-3,10,17H,4-9H2,1H3/p+1
InChIKeyUOXLQDAUEFLGBN-UHFFFAOYSA-O
MW298.39 g/mol
LogP0.01
Rot. Bonds5

About 2-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]sulfanylethanol

2-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]sulfanylethanol (PubChem CID 7122386) has the molecular formula C13H20N3O3S+ and a molecular weight of 298.39 g/mol. Its IUPAC name is 2-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]sulfanylethanol.

Molecular Properties

Compound Name2-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]sulfanylethanol
PubChem CID7122386
Molecular FormulaC13H20N3O3S+
Molecular Weight298.39 g/mol
Exact Mass298.12
IUPAC Name2-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]sulfanylethanol
SMILESC[NH+]1CCN(c2ccc([N+](=O)[O-])c(SCCO)c2)CC1
InChIInChI=1S/C13H19N3O3S/c1-14-4-6-15(7-5-14)11-2-3-12(16(18)19)13(10-11)20-9-8-17/h2-3,10,17H,4-9H2,1H3/p+1
InChIKeyUOXLQDAUEFLGBN-UHFFFAOYSA-O
XLogP0.01
TPSA71.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitroanilino]ethanol chloride
CID 44658972
2-(4-methyl-2-nitrophenyl)sulfanylethanol
CID 43446267
N-(furan-2-ylmethyl)-5-(4-methylpiperazin-4-ium-1-yl)-2-nitroaniline
CID 7103965
N-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]adamantan-2-amine
CID 7316821
[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]methanol
CID 114057772
N-[(E)-1-azoniabicyclo[2.2.2]octan-3-ylideneamino]-5-(4-methylpiperazin-4-ium-1-yl)-2-nitroaniline
CID 7319783
1-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium
CID 7069039
[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]methanol
CID 47281098
4-ethoxy-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-nitrobenzamide
CID 2196430
2-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]ethanol
CID 2906270
1-(3-methyl-4-nitrophenyl)azepane
CID 23103808
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-ium
CID 7106131

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]sulfanylethanol?
The IUPAC name of 2-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]sulfanylethanol (CID 7122386) is 2-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]sulfanylethanol.
What is the SMILES notation for 2-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]sulfanylethanol?
The canonical SMILES for 2-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]sulfanylethanol is C[NH+]1CCN(c2ccc([N+](=O)[O-])c(SCCO)c2)CC1.
What is the InChIKey of 2-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]sulfanylethanol?
The InChIKey is UOXLQDAUEFLGBN-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H19N3O3S/c1-14-4-6-15(7-5-14)11-2-3-12(16(18)19)13(10-11)20-9-8-17/h2-3,10,17H,4-9H2,1H3/p+1.
What are the key properties of 2-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]sulfanylethanol?
2-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]sulfanylethanol has a molecular weight of 298.39 g/mol, XLogP of 0.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]sulfanylethanol is sourced from PubChem (CID 7122386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).