(8-acetamidocyclooct-2-en-1-yl)oxymethanethioic S-acid

C11H17NO3S — CID 123315920

IUPAC(8-acetamidocyclooct-2-en-1-yl)oxymethanethioic S-acid
SMILESCC(=O)NC1CCCCC=CC1OC(=O)S
InChIInChI=1S/C11H17NO3S/c1-8(13)12-9-6-4-2-3-5-7-10(9)15-11(14)16/h5,7,9-10H,2-4,6H2,1H3,(H,12,13)(H,14,16)
InChIKeyYLMOTFHMJQIEMR-UHFFFAOYSA-N
MW243.33 g/mol
LogP2.06
Rot. Bonds2

About (8-acetamidocyclooct-2-en-1-yl)oxymethanethioic S-acid

(8-acetamidocyclooct-2-en-1-yl)oxymethanethioic S-acid (PubChem CID 123315920) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is (8-acetamidocyclooct-2-en-1-yl)oxymethanethioic S-acid.

Molecular Properties

Compound Name(8-acetamidocyclooct-2-en-1-yl)oxymethanethioic S-acid
PubChem CID123315920
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name(8-acetamidocyclooct-2-en-1-yl)oxymethanethioic S-acid
SMILESCC(=O)NC1CCCCC=CC1OC(=O)S
InChIInChI=1S/C11H17NO3S/c1-8(13)12-9-6-4-2-3-5-7-10(9)15-11(14)16/h5,7,9-10H,2-4,6H2,1H3,(H,12,13)(H,14,16)
InChIKeyYLMOTFHMJQIEMR-UHFFFAOYSA-N
XLogP2.06
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 52.06
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-acetamidocyclooct-2-en-1-yl)oxymethanethioic S-acid?
The IUPAC name of (8-acetamidocyclooct-2-en-1-yl)oxymethanethioic S-acid (CID 123315920) is (8-acetamidocyclooct-2-en-1-yl)oxymethanethioic S-acid.
What is the SMILES notation for (8-acetamidocyclooct-2-en-1-yl)oxymethanethioic S-acid?
The canonical SMILES for (8-acetamidocyclooct-2-en-1-yl)oxymethanethioic S-acid is CC(=O)NC1CCCCC=CC1OC(=O)S.
What is the InChIKey of (8-acetamidocyclooct-2-en-1-yl)oxymethanethioic S-acid?
The InChIKey is YLMOTFHMJQIEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-8(13)12-9-6-4-2-3-5-7-10(9)15-11(14)16/h5,7,9-10H,2-4,6H2,1H3,(H,12,13)(H,14,16).
What are the key properties of (8-acetamidocyclooct-2-en-1-yl)oxymethanethioic S-acid?
(8-acetamidocyclooct-2-en-1-yl)oxymethanethioic S-acid has a molecular weight of 243.33 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-acetamidocyclooct-2-en-1-yl)oxymethanethioic S-acid is sourced from PubChem (CID 123315920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).