[1-[3-[2-(6-methyl-2-sulfanylheptan-2-yl)oxyethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl] thiohypofluorite

C17H29FN2O4S2 — CID 178026723

IUPAC[1-[3-[2-(6-methyl-2-sulfanylheptan-2-yl)oxyethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl] thiohypofluorite
SMILESCC(C)CCCC(C)(S)OCCNC(=O)CCN1C(=O)CC(SF)C1=O
InChIInChI=1S/C17H29FN2O4S2/c1-12(2)5-4-7-17(3,25)24-10-8-19-14(21)6-9-20-15(22)11-13(26-18)16(20)23/h12-13,25H,4-11H2,1-3H3,(H,19,21)
InChIKeyZVKAVHFTQVAQBJ-UHFFFAOYSA-N
MW408.56 g/mol
LogP2.73
Rot. Bonds12

About [1-[3-[2-(6-methyl-2-sulfanylheptan-2-yl)oxyethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl] thiohypofluorite

[1-[3-[2-(6-methyl-2-sulfanylheptan-2-yl)oxyethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl] thiohypofluorite (PubChem CID 178026723) has the molecular formula C17H29FN2O4S2 and a molecular weight of 408.56 g/mol. Its IUPAC name is [1-[3-[2-(6-methyl-2-sulfanylheptan-2-yl)oxyethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl] thiohypofluorite.

Molecular Properties

Compound Name[1-[3-[2-(6-methyl-2-sulfanylheptan-2-yl)oxyethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl] thiohypofluorite
PubChem CID178026723
Molecular FormulaC17H29FN2O4S2
Molecular Weight408.56 g/mol
Exact Mass408.16
IUPAC Name[1-[3-[2-(6-methyl-2-sulfanylheptan-2-yl)oxyethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl] thiohypofluorite
SMILESCC(C)CCCC(C)(S)OCCNC(=O)CCN1C(=O)CC(SF)C1=O
InChIInChI=1S/C17H29FN2O4S2/c1-12(2)5-4-7-17(3,25)24-10-8-19-14(21)6-9-20-15(22)11-13(26-18)16(20)23/h12-13,25H,4-11H2,1-3H3,(H,19,21)
InChIKeyZVKAVHFTQVAQBJ-UHFFFAOYSA-N
XLogP2.73
TPSA75.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 52.73
H-Bond Donors ≤ 52
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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(3-methylbutyl)-3-[3-(7-methyloctylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanamide
CID 139318601
N-[3-(aminomethoxy)-3-methylbutyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 130471010
N-(2-methoxyethyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 59257637
[1-[3-[2-[[3-(3-ethoxypropanoylamino)-5-[2-[3-(3-fluorosulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethylamino]-5-oxopentanoyl]amino]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl] thiohypofluorite;molecular fluorine
CID 90840086
3-(3-deuteriophosphanylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(2-methoxyethyl)propanamide
CID 172547848
3-[3-(2-amino-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-(3-ethoxy-3-methylbutyl)propanamide
CID 126672402
3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-N-[3-methyl-3-(3,3,4-trimethylpentoxy)butyl]propanamide
CID 170010835
3-[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 89469249
6-(3-methyl-2,5-dioxopyrrolidin-1-yl)-N-(4-methylpentyl)hexanamide
CID 171520139
3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)-N-[3-methyl-3-(3,3,5-trimethyl-4-oxohexoxy)butyl]propanamide
CID 167062986
N-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethyl]-7-methyloctanamide
CID 146319764
N-[3-(ethylamino)propyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 148839265

Frequently Asked Questions

What is the IUPAC name of [1-[3-[2-(6-methyl-2-sulfanylheptan-2-yl)oxyethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl] thiohypofluorite?
The IUPAC name of [1-[3-[2-(6-methyl-2-sulfanylheptan-2-yl)oxyethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl] thiohypofluorite (CID 178026723) is [1-[3-[2-(6-methyl-2-sulfanylheptan-2-yl)oxyethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl] thiohypofluorite.
What is the SMILES notation for [1-[3-[2-(6-methyl-2-sulfanylheptan-2-yl)oxyethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl] thiohypofluorite?
The canonical SMILES for [1-[3-[2-(6-methyl-2-sulfanylheptan-2-yl)oxyethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl] thiohypofluorite is CC(C)CCCC(C)(S)OCCNC(=O)CCN1C(=O)CC(SF)C1=O.
What is the InChIKey of [1-[3-[2-(6-methyl-2-sulfanylheptan-2-yl)oxyethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl] thiohypofluorite?
The InChIKey is ZVKAVHFTQVAQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29FN2O4S2/c1-12(2)5-4-7-17(3,25)24-10-8-19-14(21)6-9-20-15(22)11-13(26-18)16(20)23/h12-13,25H,4-11H2,1-3H3,(H,19,21).
What are the key properties of [1-[3-[2-(6-methyl-2-sulfanylheptan-2-yl)oxyethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl] thiohypofluorite?
[1-[3-[2-(6-methyl-2-sulfanylheptan-2-yl)oxyethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl] thiohypofluorite has a molecular weight of 408.56 g/mol, XLogP of 2.73, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[2-(6-methyl-2-sulfanylheptan-2-yl)oxyethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl] thiohypofluorite is sourced from PubChem (CID 178026723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).