1-(1,1-dioxothiolan-3-yl)-N-ethylbut-3-yn-2-amine

C10H17NO2S — CID 105158380

IUPAC1-(1,1-dioxothiolan-3-yl)-N-ethylbut-3-yn-2-amine
SMILESC#CC(CC1CCS(=O)(=O)C1)NCC
InChIInChI=1S/C10H17NO2S/c1-3-10(11-4-2)7-9-5-6-14(12,13)8-9/h1,9-11H,4-8H2,2H3
InChIKeySINWUPRHRMQFCD-UHFFFAOYSA-N
MW215.32 g/mol
LogP0.42
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-N-ethylbut-3-yn-2-amine

1-(1,1-dioxothiolan-3-yl)-N-ethylbut-3-yn-2-amine (PubChem CID 105158380) has the molecular formula C10H17NO2S and a molecular weight of 215.32 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-N-ethylbut-3-yn-2-amine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-N-ethylbut-3-yn-2-amine
PubChem CID105158380
Molecular FormulaC10H17NO2S
Molecular Weight215.32 g/mol
Exact Mass215.10
IUPAC Name1-(1,1-dioxothiolan-3-yl)-N-ethylbut-3-yn-2-amine
SMILESC#CC(CC1CCS(=O)(=O)C1)NCC
InChIInChI=1S/C10H17NO2S/c1-3-10(11-4-2)7-9-5-6-14(12,13)8-9/h1,9-11H,4-8H2,2H3
InChIKeySINWUPRHRMQFCD-UHFFFAOYSA-N
XLogP0.42
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-N-propylpentan-2-amine
CID 61058899
1-(1,1-dioxothiolan-3-yl)-3-methyl-N-propylbut-3-en-2-amine
CID 105163585
1-(3,4-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine
CID 105140351
2-(1,1-dioxothiolan-3-yl)-N-ethyl-1-(2-fluorophenyl)ethanamine
CID 105119761
2-(1,1-dioxothiolan-3-yl)-N-ethyl-1-(3-methylthiophen-2-yl)ethanamine
CID 105166540
1-(2,6-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine
CID 105190645
1-(cyclohepten-1-yl)-2-(1,1-dioxothiolan-3-yl)-N-ethylethanamine
CID 106657086
1-(3,4-dimethylphenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine
CID 105109788
1-(1,1-dioxothiolan-3-yl)-N-methylhexan-2-amine
CID 105125639
N-[(1,1-dioxothiolan-3-yl)methyl]hept-6-en-3-amine
CID 75427554
1-(1,1-dioxothiolan-3-yl)hex-4-yn-2-ylhydrazine
CID 105290634
1-(1,1-dioxothiolan-3-yl)-N,3-dimethylhexan-2-amine
CID 107893846

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-ethylbut-3-yn-2-amine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-ethylbut-3-yn-2-amine (CID 105158380) is 1-(1,1-dioxothiolan-3-yl)-N-ethylbut-3-yn-2-amine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N-ethylbut-3-yn-2-amine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N-ethylbut-3-yn-2-amine is C#CC(CC1CCS(=O)(=O)C1)NCC.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-N-ethylbut-3-yn-2-amine?
The InChIKey is SINWUPRHRMQFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2S/c1-3-10(11-4-2)7-9-5-6-14(12,13)8-9/h1,9-11H,4-8H2,2H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N-ethylbut-3-yn-2-amine?
1-(1,1-dioxothiolan-3-yl)-N-ethylbut-3-yn-2-amine has a molecular weight of 215.32 g/mol, XLogP of 0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-N-ethylbut-3-yn-2-amine is sourced from PubChem (CID 105158380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).