2-dihydroxyphosphinothioyl-4-methylisoindole-1,3-dione

C9H8NO4PS — CID 21445678

IUPAC2-dihydroxyphosphinothioyl-4-methylisoindole-1,3-dione
SMILESCc1cccc2c1C(=O)N(P(O)(O)=S)C2=O
InChIInChI=1S/C9H8NO4PS/c1-5-3-2-4-6-7(5)9(12)10(8(6)11)15(13,14)16/h2-4H,1H3,(H2,13,14,16)
InChIKeyIYUGQYZOIKTGOU-UHFFFAOYSA-N
MW257.21 g/mol
LogP0.80
Rot. Bonds1

About 2-dihydroxyphosphinothioyl-4-methylisoindole-1,3-dione

2-dihydroxyphosphinothioyl-4-methylisoindole-1,3-dione (PubChem CID 21445678) has the molecular formula C9H8NO4PS and a molecular weight of 257.21 g/mol. Its IUPAC name is 2-dihydroxyphosphinothioyl-4-methylisoindole-1,3-dione.

Molecular Properties

Compound Name2-dihydroxyphosphinothioyl-4-methylisoindole-1,3-dione
PubChem CID21445678
Molecular FormulaC9H8NO4PS
Molecular Weight257.21 g/mol
Exact Mass256.99
IUPAC Name2-dihydroxyphosphinothioyl-4-methylisoindole-1,3-dione
SMILESCc1cccc2c1C(=O)N(P(O)(O)=S)C2=O
InChIInChI=1S/C9H8NO4PS/c1-5-3-2-4-6-7(5)9(12)10(8(6)11)15(13,14)16/h2-4H,1H3,(H2,13,14,16)
InChIKeyIYUGQYZOIKTGOU-UHFFFAOYSA-N
XLogP0.80
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-4-methylisoindole-1,3-dione
CID 15893222
4-methyl-2-phenylisoindole-1,3-dione
CID 12746962
1-hydroxy-5-methylanthracene-9,10-dione
CID 10490094
4-methyl-2-(oxolan-2-yl)isoindole-1,3-dione
CID 154376966
4-(4-methyl-1,3-dioxoisoindol-2-yl)benzonitrile
CID 25113145
1-[2-(2,6-dimethylphenyl)phenyl]pyrrole-2,5-dione
CID 67802796
anthracene-9,10-dione;1-methylanthracene-9,10-dione
CID 158636797
(4-methyl-1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate
CID 58621810
4-methyl-2-[4-methyl-3-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 129087168
2-(2,6-dimethylphenyl)-6-methylphenol
CID 101298816
2-(3-fluoro-5-hydroxy-2,6-dioxopiperidin-3-yl)-4-methylisoindole-1,3-dione
CID 22241221
(2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2788098

Frequently Asked Questions

What is the IUPAC name of 2-dihydroxyphosphinothioyl-4-methylisoindole-1,3-dione?
The IUPAC name of 2-dihydroxyphosphinothioyl-4-methylisoindole-1,3-dione (CID 21445678) is 2-dihydroxyphosphinothioyl-4-methylisoindole-1,3-dione.
What is the SMILES notation for 2-dihydroxyphosphinothioyl-4-methylisoindole-1,3-dione?
The canonical SMILES for 2-dihydroxyphosphinothioyl-4-methylisoindole-1,3-dione is Cc1cccc2c1C(=O)N(P(O)(O)=S)C2=O.
What is the InChIKey of 2-dihydroxyphosphinothioyl-4-methylisoindole-1,3-dione?
The InChIKey is IYUGQYZOIKTGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8NO4PS/c1-5-3-2-4-6-7(5)9(12)10(8(6)11)15(13,14)16/h2-4H,1H3,(H2,13,14,16).
What are the key properties of 2-dihydroxyphosphinothioyl-4-methylisoindole-1,3-dione?
2-dihydroxyphosphinothioyl-4-methylisoindole-1,3-dione has a molecular weight of 257.21 g/mol, XLogP of 0.80, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dihydroxyphosphinothioyl-4-methylisoindole-1,3-dione is sourced from PubChem (CID 21445678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).