2-(1,3-dioxoisoindol-2-yl)sulfanylethyl 2-chloroacetate

C12H10ClNO4S — CID 88805721

IUPAC2-(1,3-dioxoisoindol-2-yl)sulfanylethyl 2-chloroacetate
SMILESO=C(CCl)OCCSN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H10ClNO4S/c13-7-10(15)18-5-6-19-14-11(16)8-3-1-2-4-9(8)12(14)17/h1-4H,5-7H2
InChIKeyQUYMORCKZPJFAC-UHFFFAOYSA-N
MW299.74 g/mol
LogP1.71
Rot. Bonds5

About 2-(1,3-dioxoisoindol-2-yl)sulfanylethyl 2-chloroacetate

2-(1,3-dioxoisoindol-2-yl)sulfanylethyl 2-chloroacetate (PubChem CID 88805721) has the molecular formula C12H10ClNO4S and a molecular weight of 299.74 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)sulfanylethyl 2-chloroacetate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)sulfanylethyl 2-chloroacetate
PubChem CID88805721
Molecular FormulaC12H10ClNO4S
Molecular Weight299.74 g/mol
Exact Mass299.00
IUPAC Name2-(1,3-dioxoisoindol-2-yl)sulfanylethyl 2-chloroacetate
SMILESO=C(CCl)OCCSN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H10ClNO4S/c13-7-10(15)18-5-6-19-14-11(16)8-3-1-2-4-9(8)12(14)17/h1-4H,5-7H2
InChIKeyQUYMORCKZPJFAC-UHFFFAOYSA-N
XLogP1.71
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.74
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1,3-dioxoisoindol-2-yl)sulfanylethyl]acetamide
CID 555050
tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)sulfanylethyl]carbamate
CID 91757236
2-(3,3-dichloro-3-fluoropropyl)sulfanylisoindole-1,3-dione
CID 139633572
2-chloroethyl (3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 25419800
2-phenacylsulfanylisoindole-1,3-dione
CID 10935370
2-(2,6-dichlorophenoxy)ethyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7951334
2-methylsulfanylethyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 102250503
2-[2-[2-(1,3-dioxoisoindol-2-yl)oxyacetyl]oxyethoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)oxyacetate
CID 21239173
2-phenoxyethyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 4682406
benzyl 2-chloroacetate
CID 8786
methyl (1,3-dioxoisoindol-2-yl)sulfanylformate
CID 13367326
2-(1,3-dioxoisoindol-2-yl)ethyl 3,3-dimethylbutanoate
CID 52887662

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)sulfanylethyl 2-chloroacetate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)sulfanylethyl 2-chloroacetate (CID 88805721) is 2-(1,3-dioxoisoindol-2-yl)sulfanylethyl 2-chloroacetate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)sulfanylethyl 2-chloroacetate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)sulfanylethyl 2-chloroacetate is O=C(CCl)OCCSN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)sulfanylethyl 2-chloroacetate?
The InChIKey is QUYMORCKZPJFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO4S/c13-7-10(15)18-5-6-19-14-11(16)8-3-1-2-4-9(8)12(14)17/h1-4H,5-7H2.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)sulfanylethyl 2-chloroacetate?
2-(1,3-dioxoisoindol-2-yl)sulfanylethyl 2-chloroacetate has a molecular weight of 299.74 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)sulfanylethyl 2-chloroacetate is sourced from PubChem (CID 88805721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).