methyl 2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylsulfamoyl]propanoate

C9H18N2O4S2 — CID 63223458

IUPACmethyl 2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylsulfamoyl]propanoate
SMILESCOC(=O)C(C)S(=O)(=O)N(C)C(C)CC(N)=S
InChIInChI=1S/C9H18N2O4S2/c1-6(5-8(10)16)11(3)17(13,14)7(2)9(12)15-4/h6-7H,5H2,1-4H3,(H2,10,16)
InChIKeyVKFXHNGXEFHNKD-UHFFFAOYSA-N
MW282.39 g/mol
LogP-0.13
Rot. Bonds6

About methyl 2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylsulfamoyl]propanoate

methyl 2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylsulfamoyl]propanoate (PubChem CID 63223458) has the molecular formula C9H18N2O4S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is methyl 2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylsulfamoyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylsulfamoyl]propanoate
PubChem CID63223458
Molecular FormulaC9H18N2O4S2
Molecular Weight282.39 g/mol
Exact Mass282.07
IUPAC Namemethyl 2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylsulfamoyl]propanoate
SMILESCOC(=O)C(C)S(=O)(=O)N(C)C(C)CC(N)=S
InChIInChI=1S/C9H18N2O4S2/c1-6(5-8(10)16)11(3)17(13,14)7(2)9(12)15-4/h6-7H,5H2,1-4H3,(H2,10,16)
InChIKeyVKFXHNGXEFHNKD-UHFFFAOYSA-N
XLogP-0.13
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[dimethylsulfamoyl(methyl)amino]butanethioamide
CID 63223961
methyl 2-(dimethylsulfamoyl)propanoate
CID 63363151
methyl 3-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]propanoate
CID 63948089
3-[methyl(2-propylsulfonylethyl)amino]butanethioamide
CID 106724853
3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]butanethioamide
CID 114808350
methyl 2-[(3-amino-3-sulfanylidenepropyl)-phenylsulfamoyl]propanoate
CID 61458508
N-(1-amino-1-sulfanylidenepentan-3-yl)-2-methylsulfonylpropanamide
CID 104519401
2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-methylacetamide
CID 60913837
3-[(1-methoxy-1-oxopropan-2-yl)sulfonyl-propan-2-ylamino]propanoic acid
CID 54951313
3-[(2-bromophenyl)sulfonyl-methylamino]butanethioamide
CID 63223551
N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methylformamide
CID 64991857
methyl 2-[(3-amino-2-methyl-3-sulfanylidenepropyl)sulfamoyl]propanoate
CID 62666912

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylsulfamoyl]propanoate?
The IUPAC name of methyl 2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylsulfamoyl]propanoate (CID 63223458) is methyl 2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylsulfamoyl]propanoate.
What is the SMILES notation for methyl 2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylsulfamoyl]propanoate?
The canonical SMILES for methyl 2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylsulfamoyl]propanoate is COC(=O)C(C)S(=O)(=O)N(C)C(C)CC(N)=S.
What is the InChIKey of methyl 2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylsulfamoyl]propanoate?
The InChIKey is VKFXHNGXEFHNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4S2/c1-6(5-8(10)16)11(3)17(13,14)7(2)9(12)15-4/h6-7H,5H2,1-4H3,(H2,10,16).
What are the key properties of methyl 2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylsulfamoyl]propanoate?
methyl 2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylsulfamoyl]propanoate has a molecular weight of 282.39 g/mol, XLogP of -0.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylsulfamoyl]propanoate is sourced from PubChem (CID 63223458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).