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

C13H21NO3S — CID 123997187

IUPAC[8-(2-methylpropanoylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid
SMILESCC(C)C(=O)NC1CCCCC=CC1OC(=O)S
InChIInChI=1S/C13H21NO3S/c1-9(2)12(15)14-10-7-5-3-4-6-8-11(10)17-13(16)18/h6,8-11H,3-5,7H2,1-2H3,(H,14,15)(H,16,18)
InChIKeyOWMOUPQDPOCSHZ-UHFFFAOYSA-N
MW271.38 g/mol
LogP2.69
Rot. Bonds3

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

[8-(2-methylpropanoylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid (PubChem CID 123997187) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is [8-(2-methylpropanoylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid.

Molecular Properties

Compound Name[8-(2-methylpropanoylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid
PubChem CID123997187
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name[8-(2-methylpropanoylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid
SMILESCC(C)C(=O)NC1CCCCC=CC1OC(=O)S
InChIInChI=1S/C13H21NO3S/c1-9(2)12(15)14-10-7-5-3-4-6-8-11(10)17-13(16)18/h6,8-11H,3-5,7H2,1-2H3,(H,14,15)(H,16,18)
InChIKeyOWMOUPQDPOCSHZ-UHFFFAOYSA-N
XLogP2.69
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 52.69
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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Frequently Asked Questions

What is the IUPAC name of [8-(2-methylpropanoylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid?
The IUPAC name of [8-(2-methylpropanoylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid (CID 123997187) is [8-(2-methylpropanoylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid.
What is the SMILES notation for [8-(2-methylpropanoylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid?
The canonical SMILES for [8-(2-methylpropanoylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid is CC(C)C(=O)NC1CCCCC=CC1OC(=O)S.
What is the InChIKey of [8-(2-methylpropanoylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid?
The InChIKey is OWMOUPQDPOCSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-9(2)12(15)14-10-7-5-3-4-6-8-11(10)17-13(16)18/h6,8-11H,3-5,7H2,1-2H3,(H,14,15)(H,16,18).
What are the key properties of [8-(2-methylpropanoylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid?
[8-(2-methylpropanoylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid has a molecular weight of 271.38 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(2-methylpropanoylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid is sourced from PubChem (CID 123997187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).