3-carbamoylbut-3-enyl hydrogen sulfate

C5H9NO5S — CID 87919864

IUPAC3-carbamoylbut-3-enyl hydrogen sulfate
SMILESC=C(CCOS(=O)(=O)O)C(N)=O
InChIInChI=1S/C5H9NO5S/c1-4(5(6)7)2-3-11-12(8,9)10/h1-3H2,(H2,6,7)(H,8,9,10)
InChIKeyITUBSZZOENCUIB-UHFFFAOYSA-N
MW195.20 g/mol
LogP-0.76
Rot. Bonds5

About 3-carbamoylbut-3-enyl hydrogen sulfate

3-carbamoylbut-3-enyl hydrogen sulfate (PubChem CID 87919864) has the molecular formula C5H9NO5S and a molecular weight of 195.20 g/mol. Its IUPAC name is 3-carbamoylbut-3-enyl hydrogen sulfate.

Molecular Properties

Compound Name3-carbamoylbut-3-enyl hydrogen sulfate
PubChem CID87919864
Molecular FormulaC5H9NO5S
Molecular Weight195.20 g/mol
Exact Mass195.02
IUPAC Name3-carbamoylbut-3-enyl hydrogen sulfate
SMILESC=C(CCOS(=O)(=O)O)C(N)=O
InChIInChI=1S/C5H9NO5S/c1-4(5(6)7)2-3-11-12(8,9)10/h1-3H2,(H2,6,7)(H,8,9,10)
InChIKeyITUBSZZOENCUIB-UHFFFAOYSA-N
XLogP-0.76
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.20
LogP ≤ 5-0.76
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

propyl hydrogen sulfate;sulfane;urea
CID 174898459
methyl hydrogen sulfate;2-methylidenebutanamide
CID 90258655
hydroxymethyl hydrogen sulfate;phosphane;urea
CID 161314681
2,13-dimethylidenetetradecanediamide
CID 87303548
2,9-dimethylidenedecanediamide
CID 22052797
CID 87705635
CID 87705635
sodium 2-carbamoylprop-2-ene-1-sulfonic acid
CID 18763472
2-(carbamoylamino)ethyl hydrogen sulfate
CID 174347909
2-methylidenehexanediamide
CID 22482529
sodium;2-carbamoylprop-2-ene-1-sulfonic acid;hydride
CID 173229255
2-(2-methylidenepentanoylamino)ethyl hydrogen sulfate
CID 140572936
3-carbamoylbut-3-enyl 3-oxobutanoate
CID 141460171

Frequently Asked Questions

What is the IUPAC name of 3-carbamoylbut-3-enyl hydrogen sulfate?
The IUPAC name of 3-carbamoylbut-3-enyl hydrogen sulfate (CID 87919864) is 3-carbamoylbut-3-enyl hydrogen sulfate.
What is the SMILES notation for 3-carbamoylbut-3-enyl hydrogen sulfate?
The canonical SMILES for 3-carbamoylbut-3-enyl hydrogen sulfate is C=C(CCOS(=O)(=O)O)C(N)=O.
What is the InChIKey of 3-carbamoylbut-3-enyl hydrogen sulfate?
The InChIKey is ITUBSZZOENCUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO5S/c1-4(5(6)7)2-3-11-12(8,9)10/h1-3H2,(H2,6,7)(H,8,9,10).
What are the key properties of 3-carbamoylbut-3-enyl hydrogen sulfate?
3-carbamoylbut-3-enyl hydrogen sulfate has a molecular weight of 195.20 g/mol, XLogP of -0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoylbut-3-enyl hydrogen sulfate is sourced from PubChem (CID 87919864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).