acetaldehyde;ethane;[(2E)-8-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid

C14H27NO3S — CID 144632158

IUPACacetaldehyde;ethane;[(2E)-8-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid
SMILESCC.CC=O.CNC1CCCC/C=C\C1OC(=O)S
InChIInChI=1S/C10H17NO2S.C2H4O.C2H6/c1-11-8-6-4-2-3-5-7-9(8)13-10(12)14;1-2-3;1-2/h5,7-9,11H,2-4,6H2,1H3,(H,12,14);2H,1H3;1-2H3/b7-5-;;
InChIKeyKBFYXQRYSXWAET-MWKZNRQPSA-N
MW289.44 g/mol
LogP3.37
Rot. Bonds2

About acetaldehyde;ethane;[(2E)-8-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid

acetaldehyde;ethane;[(2E)-8-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid (PubChem CID 144632158) has the molecular formula C14H27NO3S and a molecular weight of 289.44 g/mol. Its IUPAC name is acetaldehyde;ethane;[(2E)-8-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid.

Molecular Properties

Compound Nameacetaldehyde;ethane;[(2E)-8-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid
PubChem CID144632158
Molecular FormulaC14H27NO3S
Molecular Weight289.44 g/mol
Exact Mass289.17
IUPAC Nameacetaldehyde;ethane;[(2E)-8-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid
SMILESCC.CC=O.CNC1CCCC/C=C\C1OC(=O)S
InChIInChI=1S/C10H17NO2S.C2H4O.C2H6/c1-11-8-6-4-2-3-5-7-9(8)13-10(12)14;1-2-3;1-2/h5,7-9,11H,2-4,6H2,1H3,(H,12,14);2H,1H3;1-2H3/b7-5-;;
InChIKeyKBFYXQRYSXWAET-MWKZNRQPSA-N
XLogP3.37
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(2E)-6-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid
CID 90183042
[5-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid
CID 123268503
(8-acetamidocyclooct-2-en-1-yl)oxymethanethioic S-acid
CID 123315920
[8-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid
CID 123587853
[8-(2-methylpropanoylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid
CID 123997187
[6-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid
CID 124019348
[(2E)-6-(methylamino)cyclooct-2-en-1-yl] acetate
CID 129162304
[(2E)-6-(methylamino)cyclooct-2-en-1-yl] methylsulfanylformate
CID 129162411
acetaldehyde;ethane;[(2E)-8-(methylamino)cyclooct-2-en-1-yl] hydrogen carbonate
CID 144632112
ethane;[(2E)-6-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid
CID 144632126
[(2E)-8-aminocyclooct-2-en-1-yl]oxymethanethioic S-acid
CID 144632264
[(2E)-6-aminocyclooct-2-en-1-yl]oxymethanethioic S-acid;ethane
CID 144632332

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;ethane;[(2E)-8-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid?
The IUPAC name of acetaldehyde;ethane;[(2E)-8-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid (CID 144632158) is acetaldehyde;ethane;[(2E)-8-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid.
What is the SMILES notation for acetaldehyde;ethane;[(2E)-8-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid?
The canonical SMILES for acetaldehyde;ethane;[(2E)-8-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid is CC.CC=O.CNC1CCCC/C=C\C1OC(=O)S.
What is the InChIKey of acetaldehyde;ethane;[(2E)-8-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid?
The InChIKey is KBFYXQRYSXWAET-MWKZNRQPSA-N. The full InChI is InChI=1S/C10H17NO2S.C2H4O.C2H6/c1-11-8-6-4-2-3-5-7-9(8)13-10(12)14;1-2-3;1-2/h5,7-9,11H,2-4,6H2,1H3,(H,12,14);2H,1H3;1-2H3/b7-5-;;.
What are the key properties of acetaldehyde;ethane;[(2E)-8-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid?
acetaldehyde;ethane;[(2E)-8-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid has a molecular weight of 289.44 g/mol, XLogP of 3.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;ethane;[(2E)-8-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid is sourced from PubChem (CID 144632158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).