1-(1,1-dioxothiolan-3-yl)-N-propylhex-4-yn-1-amine

C13H23NO2S — CID 113455496

IUPAC1-(1,1-dioxothiolan-3-yl)-N-propylhex-4-yn-1-amine
SMILESCC#CCCC(NCCC)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H23NO2S/c1-3-5-6-7-13(14-9-4-2)12-8-10-17(15,16)11-12/h12-14H,4,6-11H2,1-2H3
InChIKeyWJDWXKRMWNXTRH-UHFFFAOYSA-N
MW257.40 g/mol
LogP1.59
Rot. Bonds6

About 1-(1,1-dioxothiolan-3-yl)-N-propylhex-4-yn-1-amine

1-(1,1-dioxothiolan-3-yl)-N-propylhex-4-yn-1-amine (PubChem CID 113455496) has the molecular formula C13H23NO2S and a molecular weight of 257.40 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-N-propylhex-4-yn-1-amine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-N-propylhex-4-yn-1-amine
PubChem CID113455496
Molecular FormulaC13H23NO2S
Molecular Weight257.40 g/mol
Exact Mass257.14
IUPAC Name1-(1,1-dioxothiolan-3-yl)-N-propylhex-4-yn-1-amine
SMILESCC#CCCC(NCCC)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H23NO2S/c1-3-5-6-7-13(14-9-4-2)12-8-10-17(15,16)11-12/h12-14H,4,6-11H2,1-2H3
InChIKeyWJDWXKRMWNXTRH-UHFFFAOYSA-N
XLogP1.59
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 51.59
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)-4-methyl-N-propylpentan-1-amine
CID 113289799
1-(1,1-dioxothiolan-3-yl)-N-propylnonan-1-amine
CID 115336970
1-(1,1-dioxothian-2-yl)-N-propylhex-4-yn-1-amine
CID 105037491
1-(1,1-dioxothiolan-3-yl)hex-4-yn-1-ol
CID 104804177
N-[1-(1,1-dioxothiolan-3-yl)-2-(furan-2-yl)ethyl]propan-1-amine
CID 83182675
N-propyl-1-(1,2,3,4-tetrahydronaphthalen-2-yl)hex-4-yn-1-amine
CID 104806170
1-cyclobutyl-N-ethylhex-4-yn-1-amine
CID 104805822
1-(1,1-dioxothian-3-yl)-N-ethylbutan-1-amine
CID 83050384
N-ethyl-1-(4-propan-2-ylcyclohexyl)hex-4-yn-1-amine
CID 104806072
1-(1,1-dioxothiolan-3-yl)-N-ethyl-5,5-dimethylhex-3-yn-1-amine
CID 114190328
N-[1-(1,1-dioxothiolan-3-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 115337026
N-[2-(2-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine
CID 115337034

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-propylhex-4-yn-1-amine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-propylhex-4-yn-1-amine (CID 113455496) is 1-(1,1-dioxothiolan-3-yl)-N-propylhex-4-yn-1-amine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N-propylhex-4-yn-1-amine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N-propylhex-4-yn-1-amine is CC#CCCC(NCCC)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-N-propylhex-4-yn-1-amine?
The InChIKey is WJDWXKRMWNXTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2S/c1-3-5-6-7-13(14-9-4-2)12-8-10-17(15,16)11-12/h12-14H,4,6-11H2,1-2H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N-propylhex-4-yn-1-amine?
1-(1,1-dioxothiolan-3-yl)-N-propylhex-4-yn-1-amine has a molecular weight of 257.40 g/mol, XLogP of 1.59, 6 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-propylhex-4-yn-1-amine is sourced from PubChem (CID 113455496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).