[(2E)-6-oxocyclooct-2-en-1-yl] ethylsulfanylformate

C11H16O3S — CID 118550636

IUPAC[(2E)-6-oxocyclooct-2-en-1-yl] ethylsulfanylformate
SMILESCCSC(=O)OC1/C=C\CCC(=O)CC1
InChIInChI=1S/C11H16O3S/c1-2-15-11(13)14-10-6-4-3-5-9(12)7-8-10/h4,6,10H,2-3,5,7-8H2,1H3/b6-4-
InChIKeyQVTJUBRCWBYUEE-XQRVVYSFSA-N
MW228.31 g/mol
LogP2.94
Rot. Bonds2

About [(2E)-6-oxocyclooct-2-en-1-yl] ethylsulfanylformate

[(2E)-6-oxocyclooct-2-en-1-yl] ethylsulfanylformate (PubChem CID 118550636) has the molecular formula C11H16O3S and a molecular weight of 228.31 g/mol. Its IUPAC name is [(2E)-6-oxocyclooct-2-en-1-yl] ethylsulfanylformate.

Molecular Properties

Compound Name[(2E)-6-oxocyclooct-2-en-1-yl] ethylsulfanylformate
PubChem CID118550636
Molecular FormulaC11H16O3S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Name[(2E)-6-oxocyclooct-2-en-1-yl] ethylsulfanylformate
SMILESCCSC(=O)OC1/C=C\CCC(=O)CC1
InChIInChI=1S/C11H16O3S/c1-2-15-11(13)14-10-6-4-3-5-9(12)7-8-10/h4,6,10H,2-3,5,7-8H2,1H3/b6-4-
InChIKeyQVTJUBRCWBYUEE-XQRVVYSFSA-N
XLogP2.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

[(2E)-8-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] ethylsulfanylformate
CID 122495990
cyclohex-2-en-1-yl propanoate
CID 10986464
[(2E)-6-hydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate
CID 118458928
cyclohept-2-en-1-yl ethyl carbonate
CID 15310932
[(2E)-6-aminocyclooct-2-en-1-yl] tert-butylsulfanylformate
CID 118458929
[(2Z)-cyclonon-2-en-1-yl] ethyl carbonate
CID 10856794
[(1R)-cyclohept-2-en-1-yl] acetate
CID 12858459
cyclohex-2-en-1-yl acetate;methane
CID 159882311
[(2E)-6-(2,2-dimethylpropanoyl)cyclooct-2-en-1-yl] tert-butylsulfanylformate
CID 118458936
4-(4-ethylsulfanylbenzoyl)cyclohexan-1-one
CID 116920293
tert-butyl [(6E)-2-tert-butyl-5,8-dihydro-4H-1,3-dioxocin-5-yl] carbonate;[(6E)-2-tert-butyl-5,8-dihydro-4H-1,3-dioxocin-5-yl] N-tert-butylcarbamate;[(6E)-2-tert-butyl-5,8-dihydro-4H-1,3-dioxocin-5-yl] tert-butylsulfanylformate;tert-butyl [(2E)-6-oxocyclooct-2-en-1-yl] carbonate;tert-butyl [(5E)-3,4,7,8-tetrahydro-2H-oxocin-4-yl] carbonate;[(2E)-6-hydroxycyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-6-oxocyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-6-oxocyclooct-2-en-1-yl] tert-butylsulfanylformate;[(5E)-3,4,7,8-tetrahydro-2H-oxocin-4-yl] N-tert-butylcarbamate;[(5E)-3,4,7,8-tetrahydro-2H-oxocin-4-yl] tert-butylsulfanylformate
CID 159025246
(5-oxocyclooct-2-en-1-yl)oxymethanethioic S-acid
CID 123416586

Frequently Asked Questions

What is the IUPAC name of [(2E)-6-oxocyclooct-2-en-1-yl] ethylsulfanylformate?
The IUPAC name of [(2E)-6-oxocyclooct-2-en-1-yl] ethylsulfanylformate (CID 118550636) is [(2E)-6-oxocyclooct-2-en-1-yl] ethylsulfanylformate.
What is the SMILES notation for [(2E)-6-oxocyclooct-2-en-1-yl] ethylsulfanylformate?
The canonical SMILES for [(2E)-6-oxocyclooct-2-en-1-yl] ethylsulfanylformate is CCSC(=O)OC1/C=C\CCC(=O)CC1.
What is the InChIKey of [(2E)-6-oxocyclooct-2-en-1-yl] ethylsulfanylformate?
The InChIKey is QVTJUBRCWBYUEE-XQRVVYSFSA-N. The full InChI is InChI=1S/C11H16O3S/c1-2-15-11(13)14-10-6-4-3-5-9(12)7-8-10/h4,6,10H,2-3,5,7-8H2,1H3/b6-4-.
What are the key properties of [(2E)-6-oxocyclooct-2-en-1-yl] ethylsulfanylformate?
[(2E)-6-oxocyclooct-2-en-1-yl] ethylsulfanylformate has a molecular weight of 228.31 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-6-oxocyclooct-2-en-1-yl] ethylsulfanylformate is sourced from PubChem (CID 118550636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).