methyl (E)-2-(1,3-dioxoisoindol-2-yl)sulfanyl-3-hydroxybut-2-enoate

C13H11NO5S — CID 102396775

IUPACmethyl (E)-2-(1,3-dioxoisoindol-2-yl)sulfanyl-3-hydroxybut-2-enoate
SMILESCOC(=O)/C(SN1C(=O)c2ccccc2C1=O)=C(/C)O
InChIInChI=1S/C13H11NO5S/c1-7(15)10(13(18)19-2)20-14-11(16)8-5-3-4-6-9(8)12(14)17/h3-6,15H,1-2H3/b10-7+
InChIKeyVYHNPFCBGIQXET-JXMROGBWSA-N
MW293.30 g/mol
LogP1.89
Rot. Bonds3

About methyl (E)-2-(1,3-dioxoisoindol-2-yl)sulfanyl-3-hydroxybut-2-enoate

methyl (E)-2-(1,3-dioxoisoindol-2-yl)sulfanyl-3-hydroxybut-2-enoate (PubChem CID 102396775) has the molecular formula C13H11NO5S and a molecular weight of 293.30 g/mol. Its IUPAC name is methyl (E)-2-(1,3-dioxoisoindol-2-yl)sulfanyl-3-hydroxybut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(1,3-dioxoisoindol-2-yl)sulfanyl-3-hydroxybut-2-enoate
PubChem CID102396775
Molecular FormulaC13H11NO5S
Molecular Weight293.30 g/mol
Exact Mass293.04
IUPAC Namemethyl (E)-2-(1,3-dioxoisoindol-2-yl)sulfanyl-3-hydroxybut-2-enoate
SMILESCOC(=O)/C(SN1C(=O)c2ccccc2C1=O)=C(/C)O
InChIInChI=1S/C13H11NO5S/c1-7(15)10(13(18)19-2)20-14-11(16)8-5-3-4-6-9(8)12(14)17/h3-6,15H,1-2H3/b10-7+
InChIKeyVYHNPFCBGIQXET-JXMROGBWSA-N
XLogP1.89
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanylisoindole-1,3-dione
CID 11119379
methyl (1,3-dioxoisoindol-2-yl)sulfanylformate
CID 13367326
methyl (Z)-3-(1,3-dioxoisoindol-2-yl)-2-formylprop-2-enoate
CID 139036666
methyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-methoxyprop-2-enoate
CID 820208
methane;methyl acetate;2-(2-methylpropyl)isoindole-1,3-dione
CID 159386975
N-[2-(1,3-dioxoisoindol-2-yl)sulfanylethyl]acetamide
CID 555050
2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropanoic acid
CID 154181112
tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)sulfanylethyl]carbamate
CID 91757236
methyl (E)-3-[2-(phenylcarbamoyl)hydrazinyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enoate
CID 15270772
2-methoxy-2-oxoacetic acid;toluene
CID 159263355
bis(1,3-dioxoisoindol-2-yl) oxalate
CID 13423760
trimethyl (Z)-4-(1,3-dioxoisoindol-2-yl)-3-methylbut-3-ene-1,1,4-tricarboxylate
CID 10992758

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(1,3-dioxoisoindol-2-yl)sulfanyl-3-hydroxybut-2-enoate?
The IUPAC name of methyl (E)-2-(1,3-dioxoisoindol-2-yl)sulfanyl-3-hydroxybut-2-enoate (CID 102396775) is methyl (E)-2-(1,3-dioxoisoindol-2-yl)sulfanyl-3-hydroxybut-2-enoate.
What is the SMILES notation for methyl (E)-2-(1,3-dioxoisoindol-2-yl)sulfanyl-3-hydroxybut-2-enoate?
The canonical SMILES for methyl (E)-2-(1,3-dioxoisoindol-2-yl)sulfanyl-3-hydroxybut-2-enoate is COC(=O)/C(SN1C(=O)c2ccccc2C1=O)=C(/C)O.
What is the InChIKey of methyl (E)-2-(1,3-dioxoisoindol-2-yl)sulfanyl-3-hydroxybut-2-enoate?
The InChIKey is VYHNPFCBGIQXET-JXMROGBWSA-N. The full InChI is InChI=1S/C13H11NO5S/c1-7(15)10(13(18)19-2)20-14-11(16)8-5-3-4-6-9(8)12(14)17/h3-6,15H,1-2H3/b10-7+.
What are the key properties of methyl (E)-2-(1,3-dioxoisoindol-2-yl)sulfanyl-3-hydroxybut-2-enoate?
methyl (E)-2-(1,3-dioxoisoindol-2-yl)sulfanyl-3-hydroxybut-2-enoate has a molecular weight of 293.30 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(1,3-dioxoisoindol-2-yl)sulfanyl-3-hydroxybut-2-enoate is sourced from PubChem (CID 102396775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).