[(2E)-6-aminocyclooct-2-en-1-yl]oxymethanethioic S-acid;ethane

C11H21NO2S — CID 144632332

IUPAC[(2E)-6-aminocyclooct-2-en-1-yl]oxymethanethioic S-acid;ethane
SMILESCC.NC1CC/C=C\C(OC(=O)S)CC1
InChIInChI=1S/C9H15NO2S.C2H6/c10-7-3-1-2-4-8(6-5-7)12-9(11)13;1-2/h2,4,7-8H,1,3,5-6,10H2,(H,11,13);1-2H3/b4-2-;
InChIKeyGAJBCXGSGXXTQM-MKHFZPSSSA-N
MW231.36 g/mol
LogP2.91
Rot. Bonds1

About [(2E)-6-aminocyclooct-2-en-1-yl]oxymethanethioic S-acid;ethane

[(2E)-6-aminocyclooct-2-en-1-yl]oxymethanethioic S-acid;ethane (PubChem CID 144632332) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is [(2E)-6-aminocyclooct-2-en-1-yl]oxymethanethioic S-acid;ethane.

Molecular Properties

Compound Name[(2E)-6-aminocyclooct-2-en-1-yl]oxymethanethioic S-acid;ethane
PubChem CID144632332
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Name[(2E)-6-aminocyclooct-2-en-1-yl]oxymethanethioic S-acid;ethane
SMILESCC.NC1CC/C=C\C(OC(=O)S)CC1
InChIInChI=1S/C9H15NO2S.C2H6/c10-7-3-1-2-4-8(6-5-7)12-9(11)13;1-2/h2,4,7-8H,1,3,5-6,10H2,(H,11,13);1-2H3/b4-2-;
InChIKeyGAJBCXGSGXXTQM-MKHFZPSSSA-N
XLogP2.91
TPSA52.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 52.91
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)-6-aminocyclooct-2-en-1-yl]oxymethanethioic S-acid;ethane?
The IUPAC name of [(2E)-6-aminocyclooct-2-en-1-yl]oxymethanethioic S-acid;ethane (CID 144632332) is [(2E)-6-aminocyclooct-2-en-1-yl]oxymethanethioic S-acid;ethane.
What is the SMILES notation for [(2E)-6-aminocyclooct-2-en-1-yl]oxymethanethioic S-acid;ethane?
The canonical SMILES for [(2E)-6-aminocyclooct-2-en-1-yl]oxymethanethioic S-acid;ethane is CC.NC1CC/C=C\C(OC(=O)S)CC1.
What is the InChIKey of [(2E)-6-aminocyclooct-2-en-1-yl]oxymethanethioic S-acid;ethane?
The InChIKey is GAJBCXGSGXXTQM-MKHFZPSSSA-N. The full InChI is InChI=1S/C9H15NO2S.C2H6/c10-7-3-1-2-4-8(6-5-7)12-9(11)13;1-2/h2,4,7-8H,1,3,5-6,10H2,(H,11,13);1-2H3/b4-2-;.
What are the key properties of [(2E)-6-aminocyclooct-2-en-1-yl]oxymethanethioic S-acid;ethane?
[(2E)-6-aminocyclooct-2-en-1-yl]oxymethanethioic S-acid;ethane has a molecular weight of 231.36 g/mol, XLogP of 2.91, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-6-aminocyclooct-2-en-1-yl]oxymethanethioic S-acid;ethane is sourced from PubChem (CID 144632332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).