methyl 2-[(3-amino-3-sulfanylidenepropyl)-phenylsulfamoyl]propanoate

C13H18N2O4S2 — CID 61458508

IUPACmethyl 2-[(3-amino-3-sulfanylidenepropyl)-phenylsulfamoyl]propanoate
SMILESCOC(=O)C(C)S(=O)(=O)N(CCC(N)=S)c1ccccc1
InChIInChI=1S/C13H18N2O4S2/c1-10(13(16)19-2)21(17,18)15(9-8-12(14)20)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H2,14,20)
InChIKeyKQZCNCNDJACPER-UHFFFAOYSA-N
MW330.43 g/mol
LogP1.06
Rot. Bonds7

About methyl 2-[(3-amino-3-sulfanylidenepropyl)-phenylsulfamoyl]propanoate

methyl 2-[(3-amino-3-sulfanylidenepropyl)-phenylsulfamoyl]propanoate (PubChem CID 61458508) has the molecular formula C13H18N2O4S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is methyl 2-[(3-amino-3-sulfanylidenepropyl)-phenylsulfamoyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(3-amino-3-sulfanylidenepropyl)-phenylsulfamoyl]propanoate
PubChem CID61458508
Molecular FormulaC13H18N2O4S2
Molecular Weight330.43 g/mol
Exact Mass330.07
IUPAC Namemethyl 2-[(3-amino-3-sulfanylidenepropyl)-phenylsulfamoyl]propanoate
SMILESCOC(=O)C(C)S(=O)(=O)N(CCC(N)=S)c1ccccc1
InChIInChI=1S/C13H18N2O4S2/c1-10(13(16)19-2)21(17,18)15(9-8-12(14)20)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H2,14,20)
InChIKeyKQZCNCNDJACPER-UHFFFAOYSA-N
XLogP1.06
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-amino-3-sulfanylidenepropyl)-phenylsulfamoyl]propanoate?
The IUPAC name of methyl 2-[(3-amino-3-sulfanylidenepropyl)-phenylsulfamoyl]propanoate (CID 61458508) is methyl 2-[(3-amino-3-sulfanylidenepropyl)-phenylsulfamoyl]propanoate.
What is the SMILES notation for methyl 2-[(3-amino-3-sulfanylidenepropyl)-phenylsulfamoyl]propanoate?
The canonical SMILES for methyl 2-[(3-amino-3-sulfanylidenepropyl)-phenylsulfamoyl]propanoate is COC(=O)C(C)S(=O)(=O)N(CCC(N)=S)c1ccccc1.
What is the InChIKey of methyl 2-[(3-amino-3-sulfanylidenepropyl)-phenylsulfamoyl]propanoate?
The InChIKey is KQZCNCNDJACPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S2/c1-10(13(16)19-2)21(17,18)15(9-8-12(14)20)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H2,14,20).
What are the key properties of methyl 2-[(3-amino-3-sulfanylidenepropyl)-phenylsulfamoyl]propanoate?
methyl 2-[(3-amino-3-sulfanylidenepropyl)-phenylsulfamoyl]propanoate has a molecular weight of 330.43 g/mol, XLogP of 1.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-amino-3-sulfanylidenepropyl)-phenylsulfamoyl]propanoate is sourced from PubChem (CID 61458508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).