2-methylsulfanylethyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate

C14H15NO4S — CID 102250503

IUPAC2-methylsulfanylethyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCSCCOC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H15NO4S/c1-9(14(18)19-7-8-20-2)15-12(16)10-5-3-4-6-11(10)13(15)17/h3-6,9H,7-8H2,1-2H3/t9-/m1/s1
InChIKeyAFRISWCFFLLMSM-SECBINFHSA-N
MW293.34 g/mol
LogP1.58
Rot. Bonds5

About 2-methylsulfanylethyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate

2-methylsulfanylethyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 102250503) has the molecular formula C14H15NO4S and a molecular weight of 293.34 g/mol. Its IUPAC name is 2-methylsulfanylethyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name2-methylsulfanylethyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID102250503
Molecular FormulaC14H15NO4S
Molecular Weight293.34 g/mol
Exact Mass293.07
IUPAC Name2-methylsulfanylethyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCSCCOC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H15NO4S/c1-9(14(18)19-7-8-20-2)15-12(16)10-5-3-4-6-11(10)13(15)17/h3-6,9H,7-8H2,1-2H3/t9-/m1/s1
InChIKeyAFRISWCFFLLMSM-SECBINFHSA-N
XLogP1.58
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-oxopropyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 42970136
cyanomethyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597534
propan-2-yl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 75674147
2-(2-chlorophenoxy)ethyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2596864
phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 695300
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597192
(4-fluorophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 3559613
(4-propan-2-ylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926839
2-(3-bromophenoxy)ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2596880
ethenyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 693846
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926563
[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926560

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylethyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of 2-methylsulfanylethyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate (CID 102250503) is 2-methylsulfanylethyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for 2-methylsulfanylethyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for 2-methylsulfanylethyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate is CSCCOC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-methylsulfanylethyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is AFRISWCFFLLMSM-SECBINFHSA-N. The full InChI is InChI=1S/C14H15NO4S/c1-9(14(18)19-7-8-20-2)15-12(16)10-5-3-4-6-11(10)13(15)17/h3-6,9H,7-8H2,1-2H3/t9-/m1/s1.
What are the key properties of 2-methylsulfanylethyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?
2-methylsulfanylethyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 293.34 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylethyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 102250503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).