1-(1,1-dioxothian-2-yl)-N-ethyloctan-1-amine

C15H31NO2S — CID 115832238

IUPAC1-(1,1-dioxothian-2-yl)-N-ethyloctan-1-amine
SMILESCCCCCCCC(NCC)C1CCCCS1(=O)=O
InChIInChI=1S/C15H31NO2S/c1-3-5-6-7-8-11-14(16-4-2)15-12-9-10-13-19(15,17)18/h14-16H,3-13H2,1-2H3
InChIKeyJWKJPCJKBLASEW-UHFFFAOYSA-N
MW289.48 g/mol
LogP3.29
Rot. Bonds9

About 1-(1,1-dioxothian-2-yl)-N-ethyloctan-1-amine

1-(1,1-dioxothian-2-yl)-N-ethyloctan-1-amine (PubChem CID 115832238) has the molecular formula C15H31NO2S and a molecular weight of 289.48 g/mol. Its IUPAC name is 1-(1,1-dioxothian-2-yl)-N-ethyloctan-1-amine.

Molecular Properties

Compound Name1-(1,1-dioxothian-2-yl)-N-ethyloctan-1-amine
PubChem CID115832238
Molecular FormulaC15H31NO2S
Molecular Weight289.48 g/mol
Exact Mass289.21
IUPAC Name1-(1,1-dioxothian-2-yl)-N-ethyloctan-1-amine
SMILESCCCCCCCC(NCC)C1CCCCS1(=O)=O
InChIInChI=1S/C15H31NO2S/c1-3-5-6-7-8-11-14(16-4-2)15-12-9-10-13-19(15,17)18/h14-16H,3-13H2,1-2H3
InChIKeyJWKJPCJKBLASEW-UHFFFAOYSA-N
XLogP3.29
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.48
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,1-dioxothian-2-yl)-N-methyldecan-1-amine
CID 115831653
1-cyclooctyl-N-ethylheptan-1-amine
CID 80603132
1-cyclohexyl-N-ethyloctan-1-amine
CID 63413572
1-cyclohexyl-N-ethyldodecan-1-amine
CID 114981553
1-(1,1-dioxothian-2-yl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 115820861
1-cyclobutyl-N-ethylundecan-1-amine
CID 64986983
1-(1,1-dioxothian-2-yl)-N-propylpent-4-yn-1-amine
CID 115859512
1-(1,1-dioxothian-2-yl)-N-propylhex-4-yn-1-amine
CID 105037491
N-[cyclohexyl-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 114981214
1-(6-bicyclo[3.1.0]hexanyl)-N-ethyloctan-1-amine
CID 115832332
1-(1,1-dioxothian-2-yl)-3-ethylheptan-1-amine
CID 115806090
1-(1,1-dioxothian-2-yl)-N-ethyl-2-(1-propylimidazol-2-yl)ethanamine
CID 105012402

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-2-yl)-N-ethyloctan-1-amine?
The IUPAC name of 1-(1,1-dioxothian-2-yl)-N-ethyloctan-1-amine (CID 115832238) is 1-(1,1-dioxothian-2-yl)-N-ethyloctan-1-amine.
What is the SMILES notation for 1-(1,1-dioxothian-2-yl)-N-ethyloctan-1-amine?
The canonical SMILES for 1-(1,1-dioxothian-2-yl)-N-ethyloctan-1-amine is CCCCCCCC(NCC)C1CCCCS1(=O)=O.
What is the InChIKey of 1-(1,1-dioxothian-2-yl)-N-ethyloctan-1-amine?
The InChIKey is JWKJPCJKBLASEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO2S/c1-3-5-6-7-8-11-14(16-4-2)15-12-9-10-13-19(15,17)18/h14-16H,3-13H2,1-2H3.
What are the key properties of 1-(1,1-dioxothian-2-yl)-N-ethyloctan-1-amine?
1-(1,1-dioxothian-2-yl)-N-ethyloctan-1-amine has a molecular weight of 289.48 g/mol, XLogP of 3.29, 9 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-ethyloctan-1-amine is sourced from PubChem (CID 115832238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).