(5-oxocyclooct-2-en-1-yl)oxymethanethioic S-acid

C9H12O3S — CID 123416586

IUPAC(5-oxocyclooct-2-en-1-yl)oxymethanethioic S-acid
SMILESO=C1CC=CC(OC(=O)S)CCC1
InChIInChI=1S/C9H12O3S/c10-7-3-1-5-8(6-2-4-7)12-9(11)13/h1,5,8H,2-4,6H2,(H,11,13)
InChIKeyGXRSISYABLDIGF-UHFFFAOYSA-N
MW200.26 g/mol
LogP2.12
Rot. Bonds1

About (5-oxocyclooct-2-en-1-yl)oxymethanethioic S-acid

(5-oxocyclooct-2-en-1-yl)oxymethanethioic S-acid (PubChem CID 123416586) has the molecular formula C9H12O3S and a molecular weight of 200.26 g/mol. Its IUPAC name is (5-oxocyclooct-2-en-1-yl)oxymethanethioic S-acid.

Molecular Properties

Compound Name(5-oxocyclooct-2-en-1-yl)oxymethanethioic S-acid
PubChem CID123416586
Molecular FormulaC9H12O3S
Molecular Weight200.26 g/mol
Exact Mass200.05
IUPAC Name(5-oxocyclooct-2-en-1-yl)oxymethanethioic S-acid
SMILESO=C1CC=CC(OC(=O)S)CCC1
InChIInChI=1S/C9H12O3S/c10-7-3-1-5-8(6-2-4-7)12-9(11)13/h1,5,8H,2-4,6H2,(H,11,13)
InChIKeyGXRSISYABLDIGF-UHFFFAOYSA-N
XLogP2.12
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 52.12
H-Bond Donors ≤ 51
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

ethane;[(2E)-6-(methylamino)cyclooct-2-en-1-yl]oxymethanethioic S-acid
CID 144632126
[(1S,2E)-cyclooct-2-en-1-yl] (2,5-dioxopyrrolidin-1-yl) carbonate
CID 155426799
[(1R)-cyclohept-2-en-1-yl] acetate
CID 12858459
cyclohex-2-en-1-yl acetate;methane
CID 159882311
5-hydroxycyclohex-3-en-1-one
CID 54115157
cyclooctadeca-3,5-diene-1,8-dione
CID 91170043
methyl (1S,3Z,13S)-5-acetyloxy-17-oxobicyclo[11.4.0]heptadec-3-ene-1-carboxylate
CID 177488816
cyclohex-2-en-1-yl propanoate
CID 10986464
cyclohex-2-en-1-yl prop-2-ynoate
CID 14249454
tert-butyl [(2E)-cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-5-(2,2-dimethylpropanoyl)cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-5-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-5-oxocyclooct-2-en-1-yl] carbonate;tris(carbon dioxide);[(2E)-cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-cyclooct-2-en-1-yl] tert-butylsulfanylformate;[(2E)-5-(2,2-dimethylpropanoyl)cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-5-(2,2-dimethylpropanoyl)cyclooct-2-en-1-yl] tert-butylsulfanylformate;[(2E)-5-oxocyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-5-oxocyclooct-2-en-1-yl] tert-butylsulfanylformate
CID 157481991
[(2E)-6-oxocyclooct-2-en-1-yl] ethylsulfanylformate
CID 118550636
cyclopentanone;cyclopent-3-en-1-one
CID 67539002

Frequently Asked Questions

What is the IUPAC name of (5-oxocyclooct-2-en-1-yl)oxymethanethioic S-acid?
The IUPAC name of (5-oxocyclooct-2-en-1-yl)oxymethanethioic S-acid (CID 123416586) is (5-oxocyclooct-2-en-1-yl)oxymethanethioic S-acid.
What is the SMILES notation for (5-oxocyclooct-2-en-1-yl)oxymethanethioic S-acid?
The canonical SMILES for (5-oxocyclooct-2-en-1-yl)oxymethanethioic S-acid is O=C1CC=CC(OC(=O)S)CCC1.
What is the InChIKey of (5-oxocyclooct-2-en-1-yl)oxymethanethioic S-acid?
The InChIKey is GXRSISYABLDIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S/c10-7-3-1-5-8(6-2-4-7)12-9(11)13/h1,5,8H,2-4,6H2,(H,11,13).
What are the key properties of (5-oxocyclooct-2-en-1-yl)oxymethanethioic S-acid?
(5-oxocyclooct-2-en-1-yl)oxymethanethioic S-acid has a molecular weight of 200.26 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxocyclooct-2-en-1-yl)oxymethanethioic S-acid is sourced from PubChem (CID 123416586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).