1-diethoxyphosphinothioylsulfanylpyrrole-2,5-dione

C8H12NO4PS2 — CID 88799564

IUPAC1-diethoxyphosphinothioylsulfanylpyrrole-2,5-dione
SMILESCCOP(=S)(OCC)SN1C(=O)C=CC1=O
InChIInChI=1S/C8H12NO4PS2/c1-3-12-14(15,13-4-2)16-9-7(10)5-6-8(9)11/h5-6H,3-4H2,1-2H3
InChIKeyQQXRFNZTCFCYAG-UHFFFAOYSA-N
MW281.30 g/mol
LogP1.86
Rot. Bonds6

About 1-diethoxyphosphinothioylsulfanylpyrrole-2,5-dione

1-diethoxyphosphinothioylsulfanylpyrrole-2,5-dione (PubChem CID 88799564) has the molecular formula C8H12NO4PS2 and a molecular weight of 281.30 g/mol. Its IUPAC name is 1-diethoxyphosphinothioylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-diethoxyphosphinothioylsulfanylpyrrole-2,5-dione
PubChem CID88799564
Molecular FormulaC8H12NO4PS2
Molecular Weight281.30 g/mol
Exact Mass280.99
IUPAC Name1-diethoxyphosphinothioylsulfanylpyrrole-2,5-dione
SMILESCCOP(=S)(OCC)SN1C(=O)C=CC1=O
InChIInChI=1S/C8H12NO4PS2/c1-3-12-14(15,13-4-2)16-9-7(10)5-6-8(9)11/h5-6H,3-4H2,1-2H3
InChIKeyQQXRFNZTCFCYAG-UHFFFAOYSA-N
XLogP1.86
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphinothioylsulfanylpyrrole-2,5-dione?
The IUPAC name of 1-diethoxyphosphinothioylsulfanylpyrrole-2,5-dione (CID 88799564) is 1-diethoxyphosphinothioylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 1-diethoxyphosphinothioylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 1-diethoxyphosphinothioylsulfanylpyrrole-2,5-dione is CCOP(=S)(OCC)SN1C(=O)C=CC1=O.
What is the InChIKey of 1-diethoxyphosphinothioylsulfanylpyrrole-2,5-dione?
The InChIKey is QQXRFNZTCFCYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12NO4PS2/c1-3-12-14(15,13-4-2)16-9-7(10)5-6-8(9)11/h5-6H,3-4H2,1-2H3.
What are the key properties of 1-diethoxyphosphinothioylsulfanylpyrrole-2,5-dione?
1-diethoxyphosphinothioylsulfanylpyrrole-2,5-dione has a molecular weight of 281.30 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphinothioylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 88799564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).