(2-methyl-1,3-dioxoisoindol-5-yl) thiohypochlorite

C9H6ClNO2S — CID 163466743

IUPAC(2-methyl-1,3-dioxoisoindol-5-yl) thiohypochlorite
SMILESCN1C(=O)c2ccc(SCl)cc2C1=O
InChIInChI=1S/C9H6ClNO2S/c1-11-8(12)6-3-2-5(14-10)4-7(6)9(11)13/h2-4H,1H3
InChIKeyBTGDFTSNKGJMPB-UHFFFAOYSA-N
MW227.67 g/mol
LogP2.16
Rot. Bonds1

About (2-methyl-1,3-dioxoisoindol-5-yl) thiohypochlorite

(2-methyl-1,3-dioxoisoindol-5-yl) thiohypochlorite (PubChem CID 163466743) has the molecular formula C9H6ClNO2S and a molecular weight of 227.67 g/mol. Its IUPAC name is (2-methyl-1,3-dioxoisoindol-5-yl) thiohypochlorite.

Molecular Properties

Compound Name(2-methyl-1,3-dioxoisoindol-5-yl) thiohypochlorite
PubChem CID163466743
Molecular FormulaC9H6ClNO2S
Molecular Weight227.67 g/mol
Exact Mass226.98
IUPAC Name(2-methyl-1,3-dioxoisoindol-5-yl) thiohypochlorite
SMILESCN1C(=O)c2ccc(SCl)cc2C1=O
InChIInChI=1S/C9H6ClNO2S/c1-11-8(12)6-3-2-5(14-10)4-7(6)9(11)13/h2-4H,1H3
InChIKeyBTGDFTSNKGJMPB-UHFFFAOYSA-N
XLogP2.16
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.67
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)isoindole-1,3-dione
CID 973288
5,6-dichloro-2-methylisoindole-1,3-dione
CID 13152716
2-methyl-1,3-dioxoisoindole-5-diazonium
CID 101332982
5-(aminomethyl)-2-methylisoindole-1,3-dione
CID 82404123
ethane;2-methyl-5-[2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione
CID 143852340
5-(1-bromoethyl)-2-methylisoindole-1,3-dione
CID 22079958
2,6-dimethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;2-methyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)isoindole-1,3-dione
CID 161253964
2-methyl-5-(2-phosphanylethyl)isoindole-1,3-dione
CID 143335808
5-(2,3-dichloroprop-2-enylamino)-2-methylisoindole-1,3-dione
CID 79168487
5-[methoxy(dimethyl)silyl]-2-methylisoindole-1,3-dione
CID 21287579
2-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)isoindole-1,3-dione
CID 62402735
2-methyl-5-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 59133266

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-dioxoisoindol-5-yl) thiohypochlorite?
The IUPAC name of (2-methyl-1,3-dioxoisoindol-5-yl) thiohypochlorite (CID 163466743) is (2-methyl-1,3-dioxoisoindol-5-yl) thiohypochlorite.
What is the SMILES notation for (2-methyl-1,3-dioxoisoindol-5-yl) thiohypochlorite?
The canonical SMILES for (2-methyl-1,3-dioxoisoindol-5-yl) thiohypochlorite is CN1C(=O)c2ccc(SCl)cc2C1=O.
What is the InChIKey of (2-methyl-1,3-dioxoisoindol-5-yl) thiohypochlorite?
The InChIKey is BTGDFTSNKGJMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO2S/c1-11-8(12)6-3-2-5(14-10)4-7(6)9(11)13/h2-4H,1H3.
What are the key properties of (2-methyl-1,3-dioxoisoindol-5-yl) thiohypochlorite?
(2-methyl-1,3-dioxoisoindol-5-yl) thiohypochlorite has a molecular weight of 227.67 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-dioxoisoindol-5-yl) thiohypochlorite is sourced from PubChem (CID 163466743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).