2-(1,1-dioxothiolan-3-yl)-N-pent-3-ynylacetamide

C11H17NO3S — CID 115977379

IUPAC2-(1,1-dioxothiolan-3-yl)-N-pent-3-ynylacetamide
SMILESCC#CCCNC(=O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C11H17NO3S/c1-2-3-4-6-12-11(13)8-10-5-7-16(14,15)9-10/h10H,4-9H2,1H3,(H,12,13)
InChIKeyUCZNLOYRQZYDJL-UHFFFAOYSA-N
MW243.33 g/mol
LogP0.34
Rot. Bonds4

About 2-(1,1-dioxothiolan-3-yl)-N-pent-3-ynylacetamide

2-(1,1-dioxothiolan-3-yl)-N-pent-3-ynylacetamide (PubChem CID 115977379) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-N-pent-3-ynylacetamide.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-N-pent-3-ynylacetamide
PubChem CID115977379
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name2-(1,1-dioxothiolan-3-yl)-N-pent-3-ynylacetamide
SMILESCC#CCCNC(=O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C11H17NO3S/c1-2-3-4-6-12-11(13)8-10-5-7-16(14,15)9-10/h10H,4-9H2,1H3,(H,12,13)
InChIKeyUCZNLOYRQZYDJL-UHFFFAOYSA-N
XLogP0.34
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopropyl-N-pent-3-ynylacetamide
CID 104581149
2-(1,1-dioxothiolan-3-yl)-N-(4-hydroxypentyl)acetamide
CID 107299589
2-(1,1-dioxothiolan-3-yl)-N-[2-(2-hydroxypropylamino)ethyl]acetamide
CID 104593410
2-(1,1-dioxothiolan-3-yl)-N-(2-pyrrolidin-2-ylethyl)acetamide
CID 114793519
N-[2-(cycloheptylamino)ethyl]-2-(1,1-dioxothiolan-3-yl)acetamide
CID 81486869
2-(1,1-dioxothiolan-3-yl)-N-[2-(2-hydroxyethoxy)ethyl]acetamide
CID 60747544
N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 95622373
2-(1,1-dioxothiolan-3-yl)-N-(2-ethyl-2-hydroxybutyl)acetamide
CID 65114161
2-(1,1-dioxothiolan-3-yl)-N-propan-2-ylacetamide
CID 171049196
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3S)-3-phenylbutyl]acetamide
CID 95281062
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3S)-3-phenylbutyl]acetamide
CID 95281064
N-[2-(4-chlorophenyl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9268417

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-pent-3-ynylacetamide?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-pent-3-ynylacetamide (CID 115977379) is 2-(1,1-dioxothiolan-3-yl)-N-pent-3-ynylacetamide.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-N-pent-3-ynylacetamide?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-N-pent-3-ynylacetamide is CC#CCCNC(=O)CC1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-N-pent-3-ynylacetamide?
The InChIKey is UCZNLOYRQZYDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-2-3-4-6-12-11(13)8-10-5-7-16(14,15)9-10/h10H,4-9H2,1H3,(H,12,13).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-N-pent-3-ynylacetamide?
2-(1,1-dioxothiolan-3-yl)-N-pent-3-ynylacetamide has a molecular weight of 243.33 g/mol, XLogP of 0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-N-pent-3-ynylacetamide is sourced from PubChem (CID 115977379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).