2-methylbutanamide;sulfuric acid

C5H13NO5S — CID 123932593

IUPAC2-methylbutanamide;sulfuric acid
SMILESCCC(C)C(N)=O.O=S(=O)(O)O
InChIInChI=1S/C5H11NO.H2O4S/c1-3-4(2)5(6)7;1-5(2,3)4/h4H,3H2,1-2H3,(H2,6,7);(H2,1,2,3,4)
InChIKeyXHYROGYIUARLHZ-UHFFFAOYSA-N
MW199.23 g/mol
LogP-0.14
Rot. Bonds2

About 2-methylbutanamide;sulfuric acid

2-methylbutanamide;sulfuric acid (PubChem CID 123932593) has the molecular formula C5H13NO5S and a molecular weight of 199.23 g/mol. Its IUPAC name is 2-methylbutanamide;sulfuric acid.

Molecular Properties

Compound Name2-methylbutanamide;sulfuric acid
PubChem CID123932593
Molecular FormulaC5H13NO5S
Molecular Weight199.23 g/mol
Exact Mass199.05
IUPAC Name2-methylbutanamide;sulfuric acid
SMILESCCC(C)C(N)=O.O=S(=O)(O)O
InChIInChI=1S/C5H11NO.H2O4S/c1-3-4(2)5(6)7;1-5(2,3)4/h4H,3H2,1-2H3,(H2,6,7);(H2,1,2,3,4)
InChIKeyXHYROGYIUARLHZ-UHFFFAOYSA-N
XLogP-0.14
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutanamide;sulfuric acid?
The IUPAC name of 2-methylbutanamide;sulfuric acid (CID 123932593) is 2-methylbutanamide;sulfuric acid.
What is the SMILES notation for 2-methylbutanamide;sulfuric acid?
The canonical SMILES for 2-methylbutanamide;sulfuric acid is CCC(C)C(N)=O.O=S(=O)(O)O.
What is the InChIKey of 2-methylbutanamide;sulfuric acid?
The InChIKey is XHYROGYIUARLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO.H2O4S/c1-3-4(2)5(6)7;1-5(2,3)4/h4H,3H2,1-2H3,(H2,6,7);(H2,1,2,3,4).
What are the key properties of 2-methylbutanamide;sulfuric acid?
2-methylbutanamide;sulfuric acid has a molecular weight of 199.23 g/mol, XLogP of -0.14, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutanamide;sulfuric acid is sourced from PubChem (CID 123932593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).