[(2E)-8-aminocyclooct-2-en-1-yl]oxymethanethioic S-acid

C9H15NO2S — CID 144632264

IUPAC[(2E)-8-aminocyclooct-2-en-1-yl]oxymethanethioic S-acid
SMILESNC1CCCC/C=C\C1OC(=O)S
InChIInChI=1S/C9H15NO2S/c10-7-5-3-1-2-4-6-8(7)12-9(11)13/h4,6-8H,1-3,5,10H2,(H,11,13)/b6-4-
InChIKeyBJWHPUSWWWMGHP-XQRVVYSFSA-N
MW201.29 g/mol
LogP1.88
Rot. Bonds1

About [(2E)-8-aminocyclooct-2-en-1-yl]oxymethanethioic S-acid

[(2E)-8-aminocyclooct-2-en-1-yl]oxymethanethioic S-acid (PubChem CID 144632264) has the molecular formula C9H15NO2S and a molecular weight of 201.29 g/mol. Its IUPAC name is [(2E)-8-aminocyclooct-2-en-1-yl]oxymethanethioic S-acid.

Molecular Properties

Compound Name[(2E)-8-aminocyclooct-2-en-1-yl]oxymethanethioic S-acid
PubChem CID144632264
Molecular FormulaC9H15NO2S
Molecular Weight201.29 g/mol
Exact Mass201.08
IUPAC Name[(2E)-8-aminocyclooct-2-en-1-yl]oxymethanethioic S-acid
SMILESNC1CCCC/C=C\C1OC(=O)S
InChIInChI=1S/C9H15NO2S/c10-7-5-3-1-2-4-6-8(7)12-9(11)13/h4,6-8H,1-3,5,10H2,(H,11,13)/b6-4-
InChIKeyBJWHPUSWWWMGHP-XQRVVYSFSA-N
XLogP1.88
TPSA52.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 51.88
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 [(2E)-8-aminocyclooct-2-en-1-yl]oxymethanethioic S-acid?
The IUPAC name of [(2E)-8-aminocyclooct-2-en-1-yl]oxymethanethioic S-acid (CID 144632264) is [(2E)-8-aminocyclooct-2-en-1-yl]oxymethanethioic S-acid.
What is the SMILES notation for [(2E)-8-aminocyclooct-2-en-1-yl]oxymethanethioic S-acid?
The canonical SMILES for [(2E)-8-aminocyclooct-2-en-1-yl]oxymethanethioic S-acid is NC1CCCC/C=C\C1OC(=O)S.
What is the InChIKey of [(2E)-8-aminocyclooct-2-en-1-yl]oxymethanethioic S-acid?
The InChIKey is BJWHPUSWWWMGHP-XQRVVYSFSA-N. The full InChI is InChI=1S/C9H15NO2S/c10-7-5-3-1-2-4-6-8(7)12-9(11)13/h4,6-8H,1-3,5,10H2,(H,11,13)/b6-4-.
What are the key properties of [(2E)-8-aminocyclooct-2-en-1-yl]oxymethanethioic S-acid?
[(2E)-8-aminocyclooct-2-en-1-yl]oxymethanethioic S-acid has a molecular weight of 201.29 g/mol, XLogP of 1.88, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-8-aminocyclooct-2-en-1-yl]oxymethanethioic S-acid is sourced from PubChem (CID 144632264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).