2-(2-chloro-1-diethoxyphosphinothioylsulfanylethyl)isoindole-1,3-dione

C14H17ClNO4PS2 — CID 25146

IUPAC2-(2-chloro-1-diethoxyphosphinothioylsulfanylethyl)isoindole-1,3-dione
SMILESCCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H17ClNO4PS2/c1-3-19-21(22,20-4-2)23-12(9-15)16-13(17)10-7-5-6-8-11(10)14(16)18/h5-8,12H,3-4,9H2,1-2H3
InChIKeyMUMQYXACQUZOFP-UHFFFAOYSA-N
MW393.85 g/mol
LogP3.88
Rot. Bonds8

About 2-(2-chloro-1-diethoxyphosphinothioylsulfanylethyl)isoindole-1,3-dione

2-(2-chloro-1-diethoxyphosphinothioylsulfanylethyl)isoindole-1,3-dione (PubChem CID 25146) has the molecular formula C14H17ClNO4PS2 and a molecular weight of 393.85 g/mol. Its IUPAC name is 2-(2-chloro-1-diethoxyphosphinothioylsulfanylethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-chloro-1-diethoxyphosphinothioylsulfanylethyl)isoindole-1,3-dione
PubChem CID25146
Molecular FormulaC14H17ClNO4PS2
Molecular Weight393.85 g/mol
Exact Mass393.00
IUPAC Name2-(2-chloro-1-diethoxyphosphinothioylsulfanylethyl)isoindole-1,3-dione
SMILESCCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H17ClNO4PS2/c1-3-19-21(22,20-4-2)23-12(9-15)16-13(17)10-7-5-6-8-11(10)14(16)18/h5-8,12H,3-4,9H2,1-2H3
InChIKeyMUMQYXACQUZOFP-UHFFFAOYSA-N
XLogP3.88
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.85
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-1-diethoxyphosphinothioylsulfanylethyl)isoindole-1,3-dione?
The IUPAC name of 2-(2-chloro-1-diethoxyphosphinothioylsulfanylethyl)isoindole-1,3-dione (CID 25146) is 2-(2-chloro-1-diethoxyphosphinothioylsulfanylethyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(2-chloro-1-diethoxyphosphinothioylsulfanylethyl)isoindole-1,3-dione?
The canonical SMILES for 2-(2-chloro-1-diethoxyphosphinothioylsulfanylethyl)isoindole-1,3-dione is CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(2-chloro-1-diethoxyphosphinothioylsulfanylethyl)isoindole-1,3-dione?
The InChIKey is MUMQYXACQUZOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClNO4PS2/c1-3-19-21(22,20-4-2)23-12(9-15)16-13(17)10-7-5-6-8-11(10)14(16)18/h5-8,12H,3-4,9H2,1-2H3.
What are the key properties of 2-(2-chloro-1-diethoxyphosphinothioylsulfanylethyl)isoindole-1,3-dione?
2-(2-chloro-1-diethoxyphosphinothioylsulfanylethyl)isoindole-1,3-dione has a molecular weight of 393.85 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-1-diethoxyphosphinothioylsulfanylethyl)isoindole-1,3-dione is sourced from PubChem (CID 25146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).