1-[6-(thionitrosooxymethoxy)hexyl]pyrrole-2,5-dione

C11H16N2O4S — CID 88878986

IUPAC1-[6-(thionitrosooxymethoxy)hexyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CCCCCCOCON=S
InChIInChI=1S/C11H16N2O4S/c14-10-5-6-11(15)13(10)7-3-1-2-4-8-16-9-17-12-18/h5-6H,1-4,7-9H2
InChIKeyLKIDONFSZSBPIT-UHFFFAOYSA-N
MW272.33 g/mol
LogP1.11
Rot. Bonds10

About 1-[6-(thionitrosooxymethoxy)hexyl]pyrrole-2,5-dione

1-[6-(thionitrosooxymethoxy)hexyl]pyrrole-2,5-dione (PubChem CID 88878986) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is 1-[6-(thionitrosooxymethoxy)hexyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[6-(thionitrosooxymethoxy)hexyl]pyrrole-2,5-dione
PubChem CID88878986
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Name1-[6-(thionitrosooxymethoxy)hexyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CCCCCCOCON=S
InChIInChI=1S/C11H16N2O4S/c14-10-5-6-11(15)13(10)7-3-1-2-4-8-16-9-17-12-18/h5-6H,1-4,7-9H2
InChIKeyLKIDONFSZSBPIT-UHFFFAOYSA-N
XLogP1.11
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(thionitrosooxymethoxy)hexyl]pyrrole-2,5-dione?
The IUPAC name of 1-[6-(thionitrosooxymethoxy)hexyl]pyrrole-2,5-dione (CID 88878986) is 1-[6-(thionitrosooxymethoxy)hexyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[6-(thionitrosooxymethoxy)hexyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[6-(thionitrosooxymethoxy)hexyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1CCCCCCOCON=S.
What is the InChIKey of 1-[6-(thionitrosooxymethoxy)hexyl]pyrrole-2,5-dione?
The InChIKey is LKIDONFSZSBPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c14-10-5-6-11(15)13(10)7-3-1-2-4-8-16-9-17-12-18/h5-6H,1-4,7-9H2.
What are the key properties of 1-[6-(thionitrosooxymethoxy)hexyl]pyrrole-2,5-dione?
1-[6-(thionitrosooxymethoxy)hexyl]pyrrole-2,5-dione has a molecular weight of 272.33 g/mol, XLogP of 1.11, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(thionitrosooxymethoxy)hexyl]pyrrole-2,5-dione is sourced from PubChem (CID 88878986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).