1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-nitrososulfanylbutan-1-one

C11H21N3O3S — CID 18187922

IUPAC1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-nitrososulfanylbutan-1-one
SMILESCC(C)(CC(=O)N1CCN(CCO)CC1)SN=O
InChIInChI=1S/C11H21N3O3S/c1-11(2,18-12-17)9-10(16)14-5-3-13(4-6-14)7-8-15/h15H,3-9H2,1-2H3
InChIKeyPUJSGTLOBKQPPF-UHFFFAOYSA-N
MW275.37 g/mol
LogP0.71
Rot. Bonds6

About 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-nitrososulfanylbutan-1-one

1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-nitrososulfanylbutan-1-one (PubChem CID 18187922) has the molecular formula C11H21N3O3S and a molecular weight of 275.37 g/mol. Its IUPAC name is 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-nitrososulfanylbutan-1-one.

Molecular Properties

Compound Name1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-nitrososulfanylbutan-1-one
PubChem CID18187922
Molecular FormulaC11H21N3O3S
Molecular Weight275.37 g/mol
Exact Mass275.13
IUPAC Name1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-nitrososulfanylbutan-1-one
SMILESCC(C)(CC(=O)N1CCN(CCO)CC1)SN=O
InChIInChI=1S/C11H21N3O3S/c1-11(2,18-12-17)9-10(16)14-5-3-13(4-6-14)7-8-15/h15H,3-9H2,1-2H3
InChIKeyPUJSGTLOBKQPPF-UHFFFAOYSA-N
XLogP0.71
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Hydroxyethyl) 4-(1-oxobutyl)-piperazine
CID 15838679
1-[4-(2-Hydroxyethyl)piperazin-1-yl]-3-methyl-3-sulfanylbutan-1-one
CID 18187934
1-[4-(2-Hydroxyethyl)piperazin-1-yl]-3-methylbutan-1-one
CID 24284660
1-[4-(2-Hydroxyethyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 43416226
1-[4-(2-Hydroxyethyl)piperazin-1-yl]-2-methylbutan-1-one
CID 43416325
1-(4-Ethylpiperazin-1-yl)-3-methyl-3-nitrososulfanylbutan-1-one
CID 57289049
4-[4-(2-Hydroxyethyl)piperazin-1-yl]-3-methyl-3-nitrososulfanylbutan-2-one
CID 87991147
(2R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylbutan-1-one
CID 117849370
Azane;1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-sulfanylbutan-1-one
CID 159395368
1-[4-(2-Hydroxyethyl)piperazin-1-yl]-2,2-dimethylbutan-1-one
CID 62677874
1-[4-(2-Hydroxyethyl)piperazin-1-yl]-2,3-dimethylbutan-1-one
CID 64033492
1-[4-(2-Hydroxyethyl)piperazin-1-yl]-3-methyl-2-sulfanylbutan-1-one
CID 107023295

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-nitrososulfanylbutan-1-one?
The IUPAC name of 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-nitrososulfanylbutan-1-one (CID 18187922) is 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-nitrososulfanylbutan-1-one.
What is the SMILES notation for 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-nitrososulfanylbutan-1-one?
The canonical SMILES for 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-nitrososulfanylbutan-1-one is CC(C)(CC(=O)N1CCN(CCO)CC1)SN=O.
What is the InChIKey of 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-nitrososulfanylbutan-1-one?
The InChIKey is PUJSGTLOBKQPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O3S/c1-11(2,18-12-17)9-10(16)14-5-3-13(4-6-14)7-8-15/h15H,3-9H2,1-2H3.
What are the key properties of 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-nitrososulfanylbutan-1-one?
1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-nitrososulfanylbutan-1-one has a molecular weight of 275.37 g/mol, XLogP of 0.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-nitrososulfanylbutan-1-one is sourced from PubChem (CID 18187922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).