N-[2-(1,3-dioxoisoindol-2-yl)sulfanylethyl]acetamide

C12H12N2O3S — CID 555050

IUPACN-[2-(1,3-dioxoisoindol-2-yl)sulfanylethyl]acetamide
SMILESCC(=O)NCCSN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H12N2O3S/c1-8(15)13-6-7-18-14-11(16)9-4-2-3-5-10(9)12(14)17/h2-5H,6-7H2,1H3,(H,13,15)
InChIKeyXZJJFDJSAXIMAP-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.07
Rot. Bonds4

About N-[2-(1,3-dioxoisoindol-2-yl)sulfanylethyl]acetamide

N-[2-(1,3-dioxoisoindol-2-yl)sulfanylethyl]acetamide (PubChem CID 555050) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is N-[2-(1,3-dioxoisoindol-2-yl)sulfanylethyl]acetamide.

Molecular Properties

Compound NameN-[2-(1,3-dioxoisoindol-2-yl)sulfanylethyl]acetamide
PubChem CID555050
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC NameN-[2-(1,3-dioxoisoindol-2-yl)sulfanylethyl]acetamide
SMILESCC(=O)NCCSN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H12N2O3S/c1-8(15)13-6-7-18-14-11(16)9-4-2-3-5-10(9)12(14)17/h2-5H,6-7H2,1H3,(H,13,15)
InChIKeyXZJJFDJSAXIMAP-UHFFFAOYSA-N
XLogP1.07
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)sulfanylethyl]carbamate
CID 91757236
N-(2-acetamidoethyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 110756132
N-[3-[2-(1,3-dioxoisoindol-2-yl)sulfanylethylamino]-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 118958949
2-(1,3-dioxoisoindol-2-yl)sulfanylethyl 2-chloroacetate
CID 88805721
N-(2-acetamidoethyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 110756142
N-[2-(benzimidazol-1-ylsulfanyl)ethyl]acetamide
CID 121222107
N-[2-(2-hydroxyphenyl)sulfanylethyl]acetamide
CID 62000119
2-phenacylsulfanylisoindole-1,3-dione
CID 10935370
N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-(2-oxopropylsulfanyl)acetamide
CID 153346651
methyl (1,3-dioxoisoindol-2-yl)sulfanylformate
CID 13367326
2-(3,3-dichloro-3-fluoropropyl)sulfanylisoindole-1,3-dione
CID 139633572
3-(1,3-dioxoisoindol-2-yl)-N-[2-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyldisulfanyl]ethyl]propanamide
CID 56842591

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-dioxoisoindol-2-yl)sulfanylethyl]acetamide?
The IUPAC name of N-[2-(1,3-dioxoisoindol-2-yl)sulfanylethyl]acetamide (CID 555050) is N-[2-(1,3-dioxoisoindol-2-yl)sulfanylethyl]acetamide.
What is the SMILES notation for N-[2-(1,3-dioxoisoindol-2-yl)sulfanylethyl]acetamide?
The canonical SMILES for N-[2-(1,3-dioxoisoindol-2-yl)sulfanylethyl]acetamide is CC(=O)NCCSN1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-[2-(1,3-dioxoisoindol-2-yl)sulfanylethyl]acetamide?
The InChIKey is XZJJFDJSAXIMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-8(15)13-6-7-18-14-11(16)9-4-2-3-5-10(9)12(14)17/h2-5H,6-7H2,1H3,(H,13,15).
What are the key properties of N-[2-(1,3-dioxoisoindol-2-yl)sulfanylethyl]acetamide?
N-[2-(1,3-dioxoisoindol-2-yl)sulfanylethyl]acetamide has a molecular weight of 264.31 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-dioxoisoindol-2-yl)sulfanylethyl]acetamide is sourced from PubChem (CID 555050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).