N-(1-methylsulfonylbut-3-enyl)acetamide

C7H13NO3S — CID 22082528

IUPACN-(1-methylsulfonylbut-3-enyl)acetamide
SMILESC=CCC(NC(C)=O)S(C)(=O)=O
InChIInChI=1S/C7H13NO3S/c1-4-5-7(8-6(2)9)12(3,10)11/h4,7H,1,5H2,2-3H3,(H,8,9)
InChIKeyQAQVKPWLCAKRIX-UHFFFAOYSA-N
MW191.25 g/mol
LogP0.07
Rot. Bonds4

About N-(1-methylsulfonylbut-3-enyl)acetamide

N-(1-methylsulfonylbut-3-enyl)acetamide (PubChem CID 22082528) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is N-(1-methylsulfonylbut-3-enyl)acetamide.

Molecular Properties

Compound NameN-(1-methylsulfonylbut-3-enyl)acetamide
PubChem CID22082528
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC NameN-(1-methylsulfonylbut-3-enyl)acetamide
SMILESC=CCC(NC(C)=O)S(C)(=O)=O
InChIInChI=1S/C7H13NO3S/c1-4-5-7(8-6(2)9)12(3,10)11/h4,7H,1,5H2,2-3H3,(H,8,9)
InChIKeyQAQVKPWLCAKRIX-UHFFFAOYSA-N
XLogP0.07
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-methylsulfonylbut-3-enyl)acetamide?
The IUPAC name of N-(1-methylsulfonylbut-3-enyl)acetamide (CID 22082528) is N-(1-methylsulfonylbut-3-enyl)acetamide.
What is the SMILES notation for N-(1-methylsulfonylbut-3-enyl)acetamide?
The canonical SMILES for N-(1-methylsulfonylbut-3-enyl)acetamide is C=CCC(NC(C)=O)S(C)(=O)=O.
What is the InChIKey of N-(1-methylsulfonylbut-3-enyl)acetamide?
The InChIKey is QAQVKPWLCAKRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S/c1-4-5-7(8-6(2)9)12(3,10)11/h4,7H,1,5H2,2-3H3,(H,8,9).
What are the key properties of N-(1-methylsulfonylbut-3-enyl)acetamide?
N-(1-methylsulfonylbut-3-enyl)acetamide has a molecular weight of 191.25 g/mol, XLogP of 0.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylsulfonylbut-3-enyl)acetamide is sourced from PubChem (CID 22082528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).