1-(1,1-dioxothiolan-3-yl)-N-ethyl-5,5-dimethylhex-3-yn-1-amine

C14H25NO2S — CID 114190328

IUPAC1-(1,1-dioxothiolan-3-yl)-N-ethyl-5,5-dimethylhex-3-yn-1-amine
SMILESCCNC(CC#CC(C)(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H25NO2S/c1-5-15-13(7-6-9-14(2,3)4)12-8-10-18(16,17)11-12/h12-13,15H,5,7-8,10-11H2,1-4H3
InChIKeyJZZDQVRVGKXEJO-UHFFFAOYSA-N
MW271.43 g/mol
LogP1.84
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-N-ethyl-5,5-dimethylhex-3-yn-1-amine

1-(1,1-dioxothiolan-3-yl)-N-ethyl-5,5-dimethylhex-3-yn-1-amine (PubChem CID 114190328) has the molecular formula C14H25NO2S and a molecular weight of 271.43 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-N-ethyl-5,5-dimethylhex-3-yn-1-amine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-N-ethyl-5,5-dimethylhex-3-yn-1-amine
PubChem CID114190328
Molecular FormulaC14H25NO2S
Molecular Weight271.43 g/mol
Exact Mass271.16
IUPAC Name1-(1,1-dioxothiolan-3-yl)-N-ethyl-5,5-dimethylhex-3-yn-1-amine
SMILESCCNC(CC#CC(C)(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H25NO2S/c1-5-15-13(7-6-9-14(2,3)4)12-8-10-18(16,17)11-12/h12-13,15H,5,7-8,10-11H2,1-4H3
InChIKeyJZZDQVRVGKXEJO-UHFFFAOYSA-N
XLogP1.84
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 51.84
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-ethyl-3-methylpentan-1-amine
CID 115336853
1-(1,1-dioxothiolan-3-yl)-N-ethylhex-5-en-1-amine
CID 115336846
1-(1,1-dioxothian-3-yl)-N-ethylbutan-1-amine
CID 83050384
1-(1,1-dioxothiolan-3-yl)-N-ethyl-3-phenylpropan-1-amine
CID 62881944
1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-fluorophenyl)ethanamine
CID 64905384
1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-nitrophenyl)ethanamine
CID 64904556
1-(1,1-dioxothiolan-3-yl)-N-propylhex-4-yn-1-amine
CID 113455496
1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methylpyrazol-4-yl)ethanamine
CID 115336880
2-(5-chloro-2-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-ethylethanamine
CID 103049013
1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-fluoro-2-methylphenyl)ethanamine
CID 105374247
1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-ethylpyrazol-4-yl)ethanamine
CID 115336818
1-(1,1-dioxothiolan-3-yl)-4-methyl-N-propylpentan-1-amine
CID 113289799

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-ethyl-5,5-dimethylhex-3-yn-1-amine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-ethyl-5,5-dimethylhex-3-yn-1-amine (CID 114190328) is 1-(1,1-dioxothiolan-3-yl)-N-ethyl-5,5-dimethylhex-3-yn-1-amine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N-ethyl-5,5-dimethylhex-3-yn-1-amine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N-ethyl-5,5-dimethylhex-3-yn-1-amine is CCNC(CC#CC(C)(C)C)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-N-ethyl-5,5-dimethylhex-3-yn-1-amine?
The InChIKey is JZZDQVRVGKXEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2S/c1-5-15-13(7-6-9-14(2,3)4)12-8-10-18(16,17)11-12/h12-13,15H,5,7-8,10-11H2,1-4H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N-ethyl-5,5-dimethylhex-3-yn-1-amine?
1-(1,1-dioxothiolan-3-yl)-N-ethyl-5,5-dimethylhex-3-yn-1-amine has a molecular weight of 271.43 g/mol, XLogP of 1.84, 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-ethyl-5,5-dimethylhex-3-yn-1-amine is sourced from PubChem (CID 114190328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).