methyl 8-[amino(sulfanyloxy)amino]-2,8-dioxooctanoate

C9H16N2O5S — CID 146281530

IUPACmethyl 8-[amino(sulfanyloxy)amino]-2,8-dioxooctanoate
SMILESCOC(=O)C(=O)CCCCCC(=O)N(N)OS
InChIInChI=1S/C9H16N2O5S/c1-15-9(14)7(12)5-3-2-4-6-8(13)11(10)16-17/h17H,2-6,10H2,1H3
InChIKeyMZBYZGIYIIZHMN-UHFFFAOYSA-N
MW264.30 g/mol
LogP0.16
Rot. Bonds8

About methyl 8-[amino(sulfanyloxy)amino]-2,8-dioxooctanoate

methyl 8-[amino(sulfanyloxy)amino]-2,8-dioxooctanoate (PubChem CID 146281530) has the molecular formula C9H16N2O5S and a molecular weight of 264.30 g/mol. Its IUPAC name is methyl 8-[amino(sulfanyloxy)amino]-2,8-dioxooctanoate.

Molecular Properties

Compound Namemethyl 8-[amino(sulfanyloxy)amino]-2,8-dioxooctanoate
PubChem CID146281530
Molecular FormulaC9H16N2O5S
Molecular Weight264.30 g/mol
Exact Mass264.08
IUPAC Namemethyl 8-[amino(sulfanyloxy)amino]-2,8-dioxooctanoate
SMILESCOC(=O)C(=O)CCCCCC(=O)N(N)OS
InChIInChI=1S/C9H16N2O5S/c1-15-9(14)7(12)5-3-2-4-6-8(13)11(10)16-17/h17H,2-6,10H2,1H3
InChIKeyMZBYZGIYIIZHMN-UHFFFAOYSA-N
XLogP0.16
TPSA98.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-amino-2,7-dioxoheptanoate
CID 146281507
methyl 5-amino-2-oxopentanoate;hydrochloride
CID 140983642
methyl 2-oxoundec-10-enoate
CID 163362437
methyl 2-oxononadec-10-ynoate
CID 10639602
methyl 2,3-dioxotetracosanoate
CID 174604559
deuterio(imino)borane;8-methoxy-7,8-dioxooctanoic acid;2-oxooctanedioic acid
CID 165013000
dimethyl 2-oxo(1,2,3,4,5-13C5)pentanedioate
CID 134715323
dimethyl 2-oxopentanedioate
CID 25775
ethyl 2-oxoheptanoate
CID 11745091
[amino(tetradecanoyl)amino] dihydrogen phosphate
CID 57256058
methyl 2,6-dioxo-6-(3-sulfanylpropylamino)hexanoate
CID 153375726
methyl 2-diazo-3-oxononanoate
CID 139842645

Frequently Asked Questions

What is the IUPAC name of methyl 8-[amino(sulfanyloxy)amino]-2,8-dioxooctanoate?
The IUPAC name of methyl 8-[amino(sulfanyloxy)amino]-2,8-dioxooctanoate (CID 146281530) is methyl 8-[amino(sulfanyloxy)amino]-2,8-dioxooctanoate.
What is the SMILES notation for methyl 8-[amino(sulfanyloxy)amino]-2,8-dioxooctanoate?
The canonical SMILES for methyl 8-[amino(sulfanyloxy)amino]-2,8-dioxooctanoate is COC(=O)C(=O)CCCCCC(=O)N(N)OS.
What is the InChIKey of methyl 8-[amino(sulfanyloxy)amino]-2,8-dioxooctanoate?
The InChIKey is MZBYZGIYIIZHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O5S/c1-15-9(14)7(12)5-3-2-4-6-8(13)11(10)16-17/h17H,2-6,10H2,1H3.
What are the key properties of methyl 8-[amino(sulfanyloxy)amino]-2,8-dioxooctanoate?
methyl 8-[amino(sulfanyloxy)amino]-2,8-dioxooctanoate has a molecular weight of 264.30 g/mol, XLogP of 0.16, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[amino(sulfanyloxy)amino]-2,8-dioxooctanoate is sourced from PubChem (CID 146281530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).