methyl hydrogen sulfate;2-methylidenebutanamide

C6H13NO5S — CID 90258655

IUPACmethyl hydrogen sulfate;2-methylidenebutanamide
SMILESC=C(CC)C(N)=O.COS(=O)(=O)O
InChIInChI=1S/C5H9NO.CH4O4S/c1-3-4(2)5(6)7;1-5-6(2,3)4/h2-3H2,1H3,(H2,6,7);1H3,(H,2,3,4)
InChIKeyUTXCWPFHNNLYEE-UHFFFAOYSA-N
MW211.24 g/mol
LogP-0.13
Rot. Bonds3

About methyl hydrogen sulfate;2-methylidenebutanamide

methyl hydrogen sulfate;2-methylidenebutanamide (PubChem CID 90258655) has the molecular formula C6H13NO5S and a molecular weight of 211.24 g/mol. Its IUPAC name is methyl hydrogen sulfate;2-methylidenebutanamide.

Molecular Properties

Compound Namemethyl hydrogen sulfate;2-methylidenebutanamide
PubChem CID90258655
Molecular FormulaC6H13NO5S
Molecular Weight211.24 g/mol
Exact Mass211.05
IUPAC Namemethyl hydrogen sulfate;2-methylidenebutanamide
SMILESC=C(CC)C(N)=O.COS(=O)(=O)O
InChIInChI=1S/C5H9NO.CH4O4S/c1-3-4(2)5(6)7;1-5-6(2,3)4/h2-3H2,1H3,(H2,6,7);1H3,(H,2,3,4)
InChIKeyUTXCWPFHNNLYEE-UHFFFAOYSA-N
XLogP-0.13
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethylmethanamine;2-methylidenebutanamide
CID 87072562
2-methylidenebutanamide;trimethylazanium;bromide
CID 87506814
3-carbamoylbut-3-enyl hydrogen sulfate
CID 87919864
2-methylidenebutanamide;prop-2-en-1-amine;hydrochloride
CID 175534488
ethanesulfonic acid;urea
CID 159375044
azane;ethene;methyl hydrogen sulfate
CID 175445348
methyl hydrogen sulfate;hydrobromide
CID 87338714
copper;methyl hydrogen sulfate
CID 175275891
sodium 2-carbamoylprop-2-ene-1-sulfonic acid
CID 18763472
methyl hydrogen sulfate;oxalic acid
CID 88784416
hexadecanoic acid;2-methylidenebutanamide
CID 175059010
hydron;methyl 2-methylidenebutanoate
CID 174760127

Frequently Asked Questions

What is the IUPAC name of methyl hydrogen sulfate;2-methylidenebutanamide?
The IUPAC name of methyl hydrogen sulfate;2-methylidenebutanamide (CID 90258655) is methyl hydrogen sulfate;2-methylidenebutanamide.
What is the SMILES notation for methyl hydrogen sulfate;2-methylidenebutanamide?
The canonical SMILES for methyl hydrogen sulfate;2-methylidenebutanamide is C=C(CC)C(N)=O.COS(=O)(=O)O.
What is the InChIKey of methyl hydrogen sulfate;2-methylidenebutanamide?
The InChIKey is UTXCWPFHNNLYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO.CH4O4S/c1-3-4(2)5(6)7;1-5-6(2,3)4/h2-3H2,1H3,(H2,6,7);1H3,(H,2,3,4).
What are the key properties of methyl hydrogen sulfate;2-methylidenebutanamide?
methyl hydrogen sulfate;2-methylidenebutanamide has a molecular weight of 211.24 g/mol, XLogP of -0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl hydrogen sulfate;2-methylidenebutanamide is sourced from PubChem (CID 90258655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).