N-(1,1-dioxothiolan-3-yl)-3-oxo-N-prop-2-ynylbutanamide

C11H15NO4S — CID 54876509

IUPACN-(1,1-dioxothiolan-3-yl)-3-oxo-N-prop-2-ynylbutanamide
SMILESC#CCN(C(=O)CC(C)=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H15NO4S/c1-3-5-12(11(14)7-9(2)13)10-4-6-17(15,16)8-10/h1,10H,4-8H2,2H3
InChIKeyDZYNCXRNDBURCF-UHFFFAOYSA-N
MW257.31 g/mol
LogP-0.39
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-3-oxo-N-prop-2-ynylbutanamide

N-(1,1-dioxothiolan-3-yl)-3-oxo-N-prop-2-ynylbutanamide (PubChem CID 54876509) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-oxo-N-prop-2-ynylbutanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-oxo-N-prop-2-ynylbutanamide
PubChem CID54876509
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-oxo-N-prop-2-ynylbutanamide
SMILESC#CCN(C(=O)CC(C)=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H15NO4S/c1-3-5-12(11(14)7-9(2)13)10-4-6-17(15,16)8-10/h1,10H,4-8H2,2H3
InChIKeyDZYNCXRNDBURCF-UHFFFAOYSA-N
XLogP-0.39
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpropanamide
CID 63374585
N-(1,1-dioxothiolan-3-yl)-4-(propan-2-ylamino)-N-prop-2-ynylbutanamide
CID 60952665
2-[2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-2-oxoethyl]sulfanylacetic acid
CID 104569635
N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylprop-2-enamide
CID 60948987
2-amino-N-(1,1-dioxothiolan-3-yl)-2-ethyl-N-prop-2-ynylbutanamide
CID 79814903
2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103978465
2-amino-N-(1,1-dioxothiolan-3-yl)-3-methoxy-N-prop-2-ynylpropanamide
CID 81089343
N-(1,1-dioxothiolan-3-yl)-2-methyl-N-prop-2-ynylpyrrolidine-3-carboxamide
CID 79388218
2-amino-N-(1,1-dioxothiolan-3-yl)-4-methylsulfonyl-N-prop-2-ynylbutanamide
CID 60953594
N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpiperidine-3-carboxamide
CID 54874470
N-(1,1-dioxothiolan-3-yl)-2,3-difluoro-N-prop-2-ynylbenzamide
CID 62661773
4-amino-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyloxolane-3-carboxamide
CID 66237665

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-oxo-N-prop-2-ynylbutanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-oxo-N-prop-2-ynylbutanamide (CID 54876509) is N-(1,1-dioxothiolan-3-yl)-3-oxo-N-prop-2-ynylbutanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-oxo-N-prop-2-ynylbutanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-oxo-N-prop-2-ynylbutanamide is C#CCN(C(=O)CC(C)=O)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-oxo-N-prop-2-ynylbutanamide?
The InChIKey is DZYNCXRNDBURCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-3-5-12(11(14)7-9(2)13)10-4-6-17(15,16)8-10/h1,10H,4-8H2,2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-oxo-N-prop-2-ynylbutanamide?
N-(1,1-dioxothiolan-3-yl)-3-oxo-N-prop-2-ynylbutanamide has a molecular weight of 257.31 g/mol, XLogP of -0.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-3-oxo-N-prop-2-ynylbutanamide is sourced from PubChem (CID 54876509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).