N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylprop-2-enamide

C10H13NO3S — CID 60948987

IUPACN-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylprop-2-enamide
SMILESC#CCN(C(=O)C=C)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H13NO3S/c1-3-6-11(10(12)4-2)9-5-7-15(13,14)8-9/h1,4,9H,2,5-8H2
InChIKeyFOWJVQWCLCQTKF-UHFFFAOYSA-N
MW227.28 g/mol
LogP-0.18
Rot. Bonds3

About N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylprop-2-enamide

N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylprop-2-enamide (PubChem CID 60948987) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylprop-2-enamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylprop-2-enamide
PubChem CID60948987
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylprop-2-enamide
SMILESC#CCN(C(=O)C=C)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H13NO3S/c1-3-6-11(10(12)4-2)9-5-7-15(13,14)8-9/h1,4,9H,2,5-8H2
InChIKeyFOWJVQWCLCQTKF-UHFFFAOYSA-N
XLogP-0.18
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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)-3-oxo-N-prop-2-ynylbutanamide
CID 54876509
2-[2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-2-oxoethyl]sulfanylacetic acid
CID 104569635
2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103978465
2-amino-N-(1,1-dioxothiolan-3-yl)-2-ethyl-N-prop-2-ynylbutanamide
CID 79814903
N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpiperidine-3-carboxamide
CID 54874470
2-amino-N-(1,1-dioxothiolan-3-yl)-3-methoxy-N-prop-2-ynylpropanamide
CID 81089343
4-amino-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyloxolane-3-carboxamide
CID 66237665
N-(1,1-dioxothiolan-3-yl)-2-methyl-N-prop-2-ynylpyrrolidine-3-carboxamide
CID 79388218
N-(1,1-dioxothiolan-3-yl)-4-(propan-2-ylamino)-N-prop-2-ynylbutanamide
CID 60952665
2-amino-N-(1,1-dioxothiolan-3-yl)-4-methylsulfonyl-N-prop-2-ynylbutanamide
CID 60953594
N-(1,1-dioxothiolan-3-yl)-2,3-difluoro-N-prop-2-ynylbenzamide
CID 62661773

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylprop-2-enamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylprop-2-enamide (CID 60948987) is N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylprop-2-enamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylprop-2-enamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylprop-2-enamide is C#CCN(C(=O)C=C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylprop-2-enamide?
The InChIKey is FOWJVQWCLCQTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-3-6-11(10(12)4-2)9-5-7-15(13,14)8-9/h1,4,9H,2,5-8H2.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylprop-2-enamide?
N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylprop-2-enamide has a molecular weight of 227.28 g/mol, XLogP of -0.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylprop-2-enamide is sourced from PubChem (CID 60948987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).