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

C10H17NO2S — CID 123587853

IUPAC[8-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid
SMILESCNC1CCCCC=CC1OC(=O)S
InChIInChI=1S/C10H17NO2S/c1-11-8-6-4-2-3-5-7-9(8)13-10(12)14/h5,7-9,11H,2-4,6H2,1H3,(H,12,14)
InChIKeyUTMHJCVTNDWDCM-UHFFFAOYSA-N
MW215.32 g/mol
LogP2.14
Rot. Bonds2

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

[8-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid (PubChem CID 123587853) has the molecular formula C10H17NO2S and a molecular weight of 215.32 g/mol. Its IUPAC name is [8-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid.

Molecular Properties

Compound Name[8-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid
PubChem CID123587853
Molecular FormulaC10H17NO2S
Molecular Weight215.32 g/mol
Exact Mass215.10
IUPAC Name[8-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid
SMILESCNC1CCCCC=CC1OC(=O)S
InChIInChI=1S/C10H17NO2S/c1-11-8-6-4-2-3-5-7-9(8)13-10(12)14/h5,7-9,11H,2-4,6H2,1H3,(H,12,14)
InChIKeyUTMHJCVTNDWDCM-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)-8-acetamidocyclooct-2-en-1-yl] N-ethylcarbamate
CID 90182543
[(2E)-6-(methylamino)cyclooct-2-en-1-yl] carbamate
CID 90182589
[(2E)-6-(methylamino)cyclooct-2-en-1-yl] hydrogen carbonate
CID 90182590
[(2E)-8-acetamidocyclooct-2-en-1-yl] N-methylcarbamate
CID 90182641
[(2E)-8-acetamidocyclooct-2-en-1-yl] carbamate
CID 90183034
[(2E)-6-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid
CID 90183042
[(2E)-5-(methylamino)cyclooct-2-en-1-yl] methylsulfanylformate
CID 90184397
[(2E)-8-(2,2-dimethylpropanoylamino)cyclooct-2-en-1-yl] methylsulfanylformate
CID 118460716
[(2E)-6-aminocyclooct-2-en-1-yl] methylsulfanylformate
CID 118460745
[(2E)-6-(tert-butylamino)cyclooct-2-en-1-yl] methylsulfanylformate
CID 118460787
2-(C-methoxycarbonimidoyl)oxy-N-methylcyclooct-3-en-1-amine
CID 123160833
[5-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid
CID 123268503

Frequently Asked Questions

What is the IUPAC name of [8-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid?
The IUPAC name of [8-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid (CID 123587853) is [8-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid.
What is the SMILES notation for [8-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid?
The canonical SMILES for [8-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid is CNC1CCCCC=CC1OC(=O)S.
What is the InChIKey of [8-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid?
The InChIKey is UTMHJCVTNDWDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2S/c1-11-8-6-4-2-3-5-7-9(8)13-10(12)14/h5,7-9,11H,2-4,6H2,1H3,(H,12,14).
What are the key properties of [8-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid?
[8-(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 [8-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid is sourced from PubChem (CID 123587853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).