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

C11H21N3O3S — CID 87991147

IUPAC4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-nitrososulfanylbutan-2-one
SMILESCC(=O)C(C)(CN1CCN(CCO)CC1)SN=O
InChIInChI=1S/C11H21N3O3S/c1-10(16)11(2,18-12-17)9-14-5-3-13(4-6-14)7-8-15/h15H,3-9H2,1-2H3
InChIKeyULRULHDKXDDEDF-UHFFFAOYSA-N
MW275.37 g/mol
LogP0.36
Rot. Bonds7

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

4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-nitrososulfanylbutan-2-one (PubChem CID 87991147) has the molecular formula C11H21N3O3S and a molecular weight of 275.37 g/mol. Its IUPAC name is 4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-nitrososulfanylbutan-2-one.

Molecular Properties

Compound Name4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-nitrososulfanylbutan-2-one
PubChem CID87991147
Molecular FormulaC11H21N3O3S
Molecular Weight275.37 g/mol
Exact Mass275.13
IUPAC Name4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-nitrososulfanylbutan-2-one
SMILESCC(=O)C(C)(CN1CCN(CCO)CC1)SN=O
InChIInChI=1S/C11H21N3O3S/c1-10(16)11(2,18-12-17)9-14-5-3-13(4-6-14)7-8-15/h15H,3-9H2,1-2H3
InChIKeyULRULHDKXDDEDF-UHFFFAOYSA-N
XLogP0.36
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-nitrososulfanylbutan-2-one?
The IUPAC name of 4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-nitrososulfanylbutan-2-one (CID 87991147) is 4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-nitrososulfanylbutan-2-one.
What is the SMILES notation for 4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-nitrososulfanylbutan-2-one?
The canonical SMILES for 4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-nitrososulfanylbutan-2-one is CC(=O)C(C)(CN1CCN(CCO)CC1)SN=O.
What is the InChIKey of 4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-nitrososulfanylbutan-2-one?
The InChIKey is ULRULHDKXDDEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O3S/c1-10(16)11(2,18-12-17)9-14-5-3-13(4-6-14)7-8-15/h15H,3-9H2,1-2H3.
What are the key properties of 4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-nitrososulfanylbutan-2-one?
4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-nitrososulfanylbutan-2-one has a molecular weight of 275.37 g/mol, XLogP of 0.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-nitrososulfanylbutan-2-one is sourced from PubChem (CID 87991147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).