2-(4-diethoxyphosphinothioylsulfanylbutyl)isoindole-1,3-dione

C16H22NO4PS2 — CID 25131241

IUPAC2-(4-diethoxyphosphinothioylsulfanylbutyl)isoindole-1,3-dione
SMILESCCOP(=S)(OCC)SCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H22NO4PS2/c1-3-20-22(23,21-4-2)24-12-8-7-11-17-15(18)13-9-5-6-10-14(13)16(17)19/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3
InChIKeyOOWDOWWXGNTYBT-UHFFFAOYSA-N
MW387.46 g/mol
LogP4.09
Rot. Bonds10

About 2-(4-diethoxyphosphinothioylsulfanylbutyl)isoindole-1,3-dione

2-(4-diethoxyphosphinothioylsulfanylbutyl)isoindole-1,3-dione (PubChem CID 25131241) has the molecular formula C16H22NO4PS2 and a molecular weight of 387.46 g/mol. Its IUPAC name is 2-(4-diethoxyphosphinothioylsulfanylbutyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-diethoxyphosphinothioylsulfanylbutyl)isoindole-1,3-dione
PubChem CID25131241
Molecular FormulaC16H22NO4PS2
Molecular Weight387.46 g/mol
Exact Mass387.07
IUPAC Name2-(4-diethoxyphosphinothioylsulfanylbutyl)isoindole-1,3-dione
SMILESCCOP(=S)(OCC)SCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H22NO4PS2/c1-3-20-22(23,21-4-2)24-12-8-7-11-17-15(18)13-9-5-6-10-14(13)16(17)19/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3
InChIKeyOOWDOWWXGNTYBT-UHFFFAOYSA-N
XLogP4.09
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(12-diethoxyphosphoryldodecyl)isoindole-1,3-dione
CID 86653412
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[6-[6-(1,3-dioxoisoindol-2-yl)hexyldisulfanyl]hexyl]isoindole-1,3-dione
CID 15499684
S-[5-(1,3-dioxoisoindol-2-yl)pentyl] ethanethioate
CID 87173921
2-(7-propylsulfanylheptyl)isoindole-1,3-dione
CID 139959295
5-(1,3-dioxoisoindol-2-yl)pentyl-triethylazanium
CID 26723330
4-(1,3-dioxoisoindol-2-yl)butylsulfanyl sulfate
CID 23326213
2-[2-[chloro(ethoxy)phosphoryl]ethyl]isoindole-1,3-dione
CID 102021164
hydron;2-propylisoindole-1,3-dione
CID 174827386
2-[5-[(3-chloro-2-hydroxypropyl)-ethoxyphosphoryl]pentyl]isoindole-1,3-dione
CID 21065212
tetrakis[4-(1,3-dioxoisoindol-2-yl)butyl]azanium
CID 10056713
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302

Frequently Asked Questions

What is the IUPAC name of 2-(4-diethoxyphosphinothioylsulfanylbutyl)isoindole-1,3-dione?
The IUPAC name of 2-(4-diethoxyphosphinothioylsulfanylbutyl)isoindole-1,3-dione (CID 25131241) is 2-(4-diethoxyphosphinothioylsulfanylbutyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(4-diethoxyphosphinothioylsulfanylbutyl)isoindole-1,3-dione?
The canonical SMILES for 2-(4-diethoxyphosphinothioylsulfanylbutyl)isoindole-1,3-dione is CCOP(=S)(OCC)SCCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(4-diethoxyphosphinothioylsulfanylbutyl)isoindole-1,3-dione?
The InChIKey is OOWDOWWXGNTYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22NO4PS2/c1-3-20-22(23,21-4-2)24-12-8-7-11-17-15(18)13-9-5-6-10-14(13)16(17)19/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3.
What are the key properties of 2-(4-diethoxyphosphinothioylsulfanylbutyl)isoindole-1,3-dione?
2-(4-diethoxyphosphinothioylsulfanylbutyl)isoindole-1,3-dione has a molecular weight of 387.46 g/mol, XLogP of 4.09, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-diethoxyphosphinothioylsulfanylbutyl)isoindole-1,3-dione is sourced from PubChem (CID 25131241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).