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

C14H25NO2S — CID 105037491

IUPAC1-(1,1-dioxothian-2-yl)-N-propylhex-4-yn-1-amine
SMILESCC#CCCC(NCCC)C1CCCCS1(=O)=O
InChIInChI=1S/C14H25NO2S/c1-3-5-6-9-13(15-11-4-2)14-10-7-8-12-18(14,16)17/h13-15H,4,6-12H2,1-2H3
InChIKeyAHPPAKBYWMDZBV-UHFFFAOYSA-N
MW271.43 g/mol
LogP2.13
Rot. Bonds6

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

1-(1,1-dioxothian-2-yl)-N-propylhex-4-yn-1-amine (PubChem CID 105037491) has the molecular formula C14H25NO2S and a molecular weight of 271.43 g/mol. Its IUPAC name is 1-(1,1-dioxothian-2-yl)-N-propylhex-4-yn-1-amine.

Molecular Properties

Compound Name1-(1,1-dioxothian-2-yl)-N-propylhex-4-yn-1-amine
PubChem CID105037491
Molecular FormulaC14H25NO2S
Molecular Weight271.43 g/mol
Exact Mass271.16
IUPAC Name1-(1,1-dioxothian-2-yl)-N-propylhex-4-yn-1-amine
SMILESCC#CCCC(NCCC)C1CCCCS1(=O)=O
InChIInChI=1S/C14H25NO2S/c1-3-5-6-9-13(15-11-4-2)14-10-7-8-12-18(14,16)17/h13-15H,4,6-12H2,1-2H3
InChIKeyAHPPAKBYWMDZBV-UHFFFAOYSA-N
XLogP2.13
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 52.13
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-propylpent-4-yn-1-amine
CID 115859512
1-(1,1-dioxothian-2-yl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 115820861
1-(1,1-dioxothiolan-3-yl)-N-propylhex-4-yn-1-amine
CID 113455496
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
1-(1,1-dioxothian-2-yl)-N-methylpent-4-yn-1-amine
CID 115859440
N-[1-(1,1-dioxothian-2-yl)-2-(4-iodophenyl)ethyl]propan-1-amine
CID 115864313
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
N-[1-(1,1-dioxothian-2-yl)-2-(5-methyl-2-pyridinyl)ethyl]propan-1-amine
CID 104520163
1-cycloheptyl-N-propylhept-5-yn-2-amine
CID 105037098
N-[(1,1-dioxothian-2-yl)-thiophen-2-ylmethyl]propan-1-amine
CID 113422005

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-2-yl)-N-propylhex-4-yn-1-amine?
The IUPAC name of 1-(1,1-dioxothian-2-yl)-N-propylhex-4-yn-1-amine (CID 105037491) is 1-(1,1-dioxothian-2-yl)-N-propylhex-4-yn-1-amine.
What is the SMILES notation for 1-(1,1-dioxothian-2-yl)-N-propylhex-4-yn-1-amine?
The canonical SMILES for 1-(1,1-dioxothian-2-yl)-N-propylhex-4-yn-1-amine is CC#CCCC(NCCC)C1CCCCS1(=O)=O.
What is the InChIKey of 1-(1,1-dioxothian-2-yl)-N-propylhex-4-yn-1-amine?
The InChIKey is AHPPAKBYWMDZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2S/c1-3-5-6-9-13(15-11-4-2)14-10-7-8-12-18(14,16)17/h13-15H,4,6-12H2,1-2H3.
What are the key properties of 1-(1,1-dioxothian-2-yl)-N-propylhex-4-yn-1-amine?
1-(1,1-dioxothian-2-yl)-N-propylhex-4-yn-1-amine has a molecular weight of 271.43 g/mol, XLogP of 2.13, 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-propylhex-4-yn-1-amine is sourced from PubChem (CID 105037491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).