1-(1,1-dioxothian-2-yl)-N-propylpent-4-yn-1-amine

C13H23NO2S — CID 115859512

IUPAC1-(1,1-dioxothian-2-yl)-N-propylpent-4-yn-1-amine
SMILESC#CCCC(NCCC)C1CCCCS1(=O)=O
InChIInChI=1S/C13H23NO2S/c1-3-5-8-12(14-10-4-2)13-9-6-7-11-17(13,15)16/h1,12-14H,4-11H2,2H3
InChIKeyVMSPJQDEKUJYBZ-UHFFFAOYSA-N
MW257.40 g/mol
LogP1.74
Rot. Bonds6

About 1-(1,1-dioxothian-2-yl)-N-propylpent-4-yn-1-amine

1-(1,1-dioxothian-2-yl)-N-propylpent-4-yn-1-amine (PubChem CID 115859512) has the molecular formula C13H23NO2S and a molecular weight of 257.40 g/mol. Its IUPAC name is 1-(1,1-dioxothian-2-yl)-N-propylpent-4-yn-1-amine.

Molecular Properties

Compound Name1-(1,1-dioxothian-2-yl)-N-propylpent-4-yn-1-amine
PubChem CID115859512
Molecular FormulaC13H23NO2S
Molecular Weight257.40 g/mol
Exact Mass257.14
IUPAC Name1-(1,1-dioxothian-2-yl)-N-propylpent-4-yn-1-amine
SMILESC#CCCC(NCCC)C1CCCCS1(=O)=O
InChIInChI=1S/C13H23NO2S/c1-3-5-8-12(14-10-4-2)13-9-6-7-11-17(13,15)16/h1,12-14H,4-11H2,2H3
InChIKeyVMSPJQDEKUJYBZ-UHFFFAOYSA-N
XLogP1.74
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 ≤ 51.74
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-dioxothian-2-yl)-N-propylhex-4-yn-1-amine
CID 105037491
1-(1,1-dioxothian-2-yl)-N-methylpent-4-yn-1-amine
CID 115859440
1-(1,1-dioxothian-2-yl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 115820861
1-(1,1-dioxothian-2-yl)-N-methylbut-3-yn-1-amine
CID 114977650
1-(1,1-dioxothian-2-yl)-N-ethyloctan-1-amine
CID 115832238
1-(1,1-dioxothian-2-yl)-N-propyl-3-thiophen-3-ylpropan-1-amine
CID 115857152
N-[1-(1,1-dioxothian-2-yl)-2-(4-iodophenyl)ethyl]propan-1-amine
CID 115864313
N-propyl-1-(thiolan-2-yl)pent-4-yn-1-amine
CID 80627873
1-(1,1-dioxothian-2-yl)-N-methyldecan-1-amine
CID 115831653
1-(1,1-dioxothian-2-yl)-3-methyl-N-propylbut-2-en-1-amine
CID 105004857
1-(4-ethylcyclohexyl)-N-propylpent-4-yn-1-amine
CID 65395607
N-[1-(1,1-dioxothian-2-yl)-2-(5-methyl-2-pyridinyl)ethyl]propan-1-amine
CID 104520163

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-2-yl)-N-propylpent-4-yn-1-amine?
The IUPAC name of 1-(1,1-dioxothian-2-yl)-N-propylpent-4-yn-1-amine (CID 115859512) is 1-(1,1-dioxothian-2-yl)-N-propylpent-4-yn-1-amine.
What is the SMILES notation for 1-(1,1-dioxothian-2-yl)-N-propylpent-4-yn-1-amine?
The canonical SMILES for 1-(1,1-dioxothian-2-yl)-N-propylpent-4-yn-1-amine is C#CCCC(NCCC)C1CCCCS1(=O)=O.
What is the InChIKey of 1-(1,1-dioxothian-2-yl)-N-propylpent-4-yn-1-amine?
The InChIKey is VMSPJQDEKUJYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2S/c1-3-5-8-12(14-10-4-2)13-9-6-7-11-17(13,15)16/h1,12-14H,4-11H2,2H3.
What are the key properties of 1-(1,1-dioxothian-2-yl)-N-propylpent-4-yn-1-amine?
1-(1,1-dioxothian-2-yl)-N-propylpent-4-yn-1-amine has a molecular weight of 257.40 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-2-yl)-N-propylpent-4-yn-1-amine is sourced from PubChem (CID 115859512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).