[5-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid

C10H17NO2S — CID 123268503

IUPAC[5-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid
SMILESCNC1CC=CC(OC(=O)S)CCC1
InChIInChI=1S/C10H17NO2S/c1-11-8-4-2-6-9(7-3-5-8)13-10(12)14/h2,6,8-9,11H,3-5,7H2,1H3,(H,12,14)
InChIKeyFJQNIZHSEZBACK-UHFFFAOYSA-N
MW215.32 g/mol
LogP2.14
Rot. Bonds2

About [5-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid

[5-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid (PubChem CID 123268503) has the molecular formula C10H17NO2S and a molecular weight of 215.32 g/mol. Its IUPAC name is [5-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid.

Molecular Properties

Compound Name[5-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid
PubChem CID123268503
Molecular FormulaC10H17NO2S
Molecular Weight215.32 g/mol
Exact Mass215.10
IUPAC Name[5-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid
SMILESCNC1CC=CC(OC(=O)S)CCC1
InChIInChI=1S/C10H17NO2S/c1-11-8-4-2-6-9(7-3-5-8)13-10(12)14/h2,6,8-9,11H,3-5,7H2,1H3,(H,12,14)
InChIKeyFJQNIZHSEZBACK-UHFFFAOYSA-N
XLogP2.14
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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)-5-aminocyclooct-2-en-1-yl] ethylsulfanylformate
CID 90182500
[(2E)-5-aminocyclooct-2-en-1-yl] N-ethylcarbamate
CID 90182527
[(2E)-6-(methylamino)cyclooct-2-en-1-yl] carbamate
CID 90182589
[(2E)-6-(methylamino)cyclooct-2-en-1-yl] hydrogen carbonate
CID 90182590
[(2E,5S)-5-aminocyclooct-2-en-1-yl] methyl carbonate
CID 90182861
[(2E,5S)-5-aminocyclooct-2-en-1-yl] N-methylcarbamate
CID 90182867
[(2E)-5-aminocyclooct-2-en-1-yl] methyl carbonate
CID 90182937
[(2E)-5-aminocyclooct-2-en-1-yl] methylsulfanylformate
CID 90182943
[(2E)-5-aminocyclooct-2-en-1-yl] N-methylcarbamate
CID 90182949
[(2E)-6-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid
CID 90183042
methyl [(2E)-5-(methylamino)cyclooct-2-en-1-yl] carbonate
CID 90184254
[(2E,5S)-5-aminocyclooct-2-en-1-yl] N-ethylcarbamate
CID 90184342

Frequently Asked Questions

What is the IUPAC name of [5-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid?
The IUPAC name of [5-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid (CID 123268503) is [5-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid.
What is the SMILES notation for [5-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid?
The canonical SMILES for [5-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid is CNC1CC=CC(OC(=O)S)CCC1.
What is the InChIKey of [5-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid?
The InChIKey is FJQNIZHSEZBACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2S/c1-11-8-4-2-6-9(7-3-5-8)13-10(12)14/h2,6,8-9,11H,3-5,7H2,1H3,(H,12,14).
What are the key properties of [5-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid?
[5-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid has a molecular weight of 215.32 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid is sourced from PubChem (CID 123268503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).