acetamide;propyl 2-methyl-3-nitrososulfanylpropanoate

C9H18N2O4S — CID 177062947

IUPACacetamide;propyl 2-methyl-3-nitrososulfanylpropanoate
SMILESCC(N)=O.CCCOC(=O)C(C)CSN=O
InChIInChI=1S/C7H13NO3S.C2H5NO/c1-3-4-11-7(9)6(2)5-12-8-10;1-2(3)4/h6H,3-5H2,1-2H3;1H3,(H2,3,4)
InChIKeyZFWDDERDTYODKM-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.48
Rot. Bonds6

About acetamide;propyl 2-methyl-3-nitrososulfanylpropanoate

acetamide;propyl 2-methyl-3-nitrososulfanylpropanoate (PubChem CID 177062947) has the molecular formula C9H18N2O4S and a molecular weight of 250.32 g/mol. Its IUPAC name is acetamide;propyl 2-methyl-3-nitrososulfanylpropanoate.

Molecular Properties

Compound Nameacetamide;propyl 2-methyl-3-nitrososulfanylpropanoate
PubChem CID177062947
Molecular FormulaC9H18N2O4S
Molecular Weight250.32 g/mol
Exact Mass250.10
IUPAC Nameacetamide;propyl 2-methyl-3-nitrososulfanylpropanoate
SMILESCC(N)=O.CCCOC(=O)C(C)CSN=O
InChIInChI=1S/C7H13NO3S.C2H5NO/c1-3-4-11-7(9)6(2)5-12-8-10;1-2(3)4/h6H,3-5H2,1-2H3;1H3,(H2,3,4)
InChIKeyZFWDDERDTYODKM-UHFFFAOYSA-N
XLogP1.48
TPSA98.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetamide;propyl 2-methyl-3-nitrososulfanylpropanoate?
The IUPAC name of acetamide;propyl 2-methyl-3-nitrososulfanylpropanoate (CID 177062947) is acetamide;propyl 2-methyl-3-nitrososulfanylpropanoate.
What is the SMILES notation for acetamide;propyl 2-methyl-3-nitrososulfanylpropanoate?
The canonical SMILES for acetamide;propyl 2-methyl-3-nitrososulfanylpropanoate is CC(N)=O.CCCOC(=O)C(C)CSN=O.
What is the InChIKey of acetamide;propyl 2-methyl-3-nitrososulfanylpropanoate?
The InChIKey is ZFWDDERDTYODKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S.C2H5NO/c1-3-4-11-7(9)6(2)5-12-8-10;1-2(3)4/h6H,3-5H2,1-2H3;1H3,(H2,3,4).
What are the key properties of acetamide;propyl 2-methyl-3-nitrososulfanylpropanoate?
acetamide;propyl 2-methyl-3-nitrososulfanylpropanoate has a molecular weight of 250.32 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetamide;propyl 2-methyl-3-nitrososulfanylpropanoate is sourced from PubChem (CID 177062947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).