2-[(2,5-dioxoimidazolidin-4-yl)methylsulfanyl]octanoic acid;hydroxylamine

C12H23N3O5S — CID 172834890

IUPAC2-[(2,5-dioxoimidazolidin-4-yl)methylsulfanyl]octanoic acid;hydroxylamine
SMILESCCCCCCC(SCC1NC(=O)NC1=O)C(=O)O.NO
InChIInChI=1S/C12H20N2O4S.H3NO/c1-2-3-4-5-6-9(11(16)17)19-7-8-10(15)14-12(18)13-8;1-2/h8-9H,2-7H2,1H3,(H,16,17)(H2,13,14,15,18);2H,1H2
InChIKeyWACBIOXBHWPILI-UHFFFAOYSA-N
MW321.40 g/mol
LogP0.69
Rot. Bonds9

About 2-[(2,5-dioxoimidazolidin-4-yl)methylsulfanyl]octanoic acid;hydroxylamine

2-[(2,5-dioxoimidazolidin-4-yl)methylsulfanyl]octanoic acid;hydroxylamine (PubChem CID 172834890) has the molecular formula C12H23N3O5S and a molecular weight of 321.40 g/mol. Its IUPAC name is 2-[(2,5-dioxoimidazolidin-4-yl)methylsulfanyl]octanoic acid;hydroxylamine.

Molecular Properties

Compound Name2-[(2,5-dioxoimidazolidin-4-yl)methylsulfanyl]octanoic acid;hydroxylamine
PubChem CID172834890
Molecular FormulaC12H23N3O5S
Molecular Weight321.40 g/mol
Exact Mass321.14
IUPAC Name2-[(2,5-dioxoimidazolidin-4-yl)methylsulfanyl]octanoic acid;hydroxylamine
SMILESCCCCCCC(SCC1NC(=O)NC1=O)C(=O)O.NO
InChIInChI=1S/C12H20N2O4S.H3NO/c1-2-3-4-5-6-9(11(16)17)19-7-8-10(15)14-12(18)13-8;1-2/h8-9H,2-7H2,1H3,(H,16,17)(H2,13,14,15,18);2H,1H2
InChIKeyWACBIOXBHWPILI-UHFFFAOYSA-N
XLogP0.69
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 50.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dioxoimidazolidin-4-yl)methylsulfanyl]octanoic acid;hydroxylamine?
The IUPAC name of 2-[(2,5-dioxoimidazolidin-4-yl)methylsulfanyl]octanoic acid;hydroxylamine (CID 172834890) is 2-[(2,5-dioxoimidazolidin-4-yl)methylsulfanyl]octanoic acid;hydroxylamine.
What is the SMILES notation for 2-[(2,5-dioxoimidazolidin-4-yl)methylsulfanyl]octanoic acid;hydroxylamine?
The canonical SMILES for 2-[(2,5-dioxoimidazolidin-4-yl)methylsulfanyl]octanoic acid;hydroxylamine is CCCCCCC(SCC1NC(=O)NC1=O)C(=O)O.NO.
What is the InChIKey of 2-[(2,5-dioxoimidazolidin-4-yl)methylsulfanyl]octanoic acid;hydroxylamine?
The InChIKey is WACBIOXBHWPILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S.H3NO/c1-2-3-4-5-6-9(11(16)17)19-7-8-10(15)14-12(18)13-8;1-2/h8-9H,2-7H2,1H3,(H,16,17)(H2,13,14,15,18);2H,1H2.
What are the key properties of 2-[(2,5-dioxoimidazolidin-4-yl)methylsulfanyl]octanoic acid;hydroxylamine?
2-[(2,5-dioxoimidazolidin-4-yl)methylsulfanyl]octanoic acid;hydroxylamine has a molecular weight of 321.40 g/mol, XLogP of 0.69, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dioxoimidazolidin-4-yl)methylsulfanyl]octanoic acid;hydroxylamine is sourced from PubChem (CID 172834890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).