[(2E)-6-(2,2-dimethylpropanoyl)cyclooct-2-en-1-yl] tert-butylsulfanylformate

C18H30O3S — CID 118458936

IUPAC[(2E)-6-(2,2-dimethylpropanoyl)cyclooct-2-en-1-yl] tert-butylsulfanylformate
SMILESCC(C)(C)SC(=O)OC1/C=C\CCC(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C18H30O3S/c1-17(2,3)15(19)13-9-7-8-10-14(12-11-13)21-16(20)22-18(4,5)6/h8,10,13-14H,7,9,11-12H2,1-6H3/b10-8-
InChIKeyKSGWZAKNMAQFKK-NTMALXAHSA-N
MW326.50 g/mol
LogP5.38
Rot. Bonds2

About [(2E)-6-(2,2-dimethylpropanoyl)cyclooct-2-en-1-yl] tert-butylsulfanylformate

[(2E)-6-(2,2-dimethylpropanoyl)cyclooct-2-en-1-yl] tert-butylsulfanylformate (PubChem CID 118458936) has the molecular formula C18H30O3S and a molecular weight of 326.50 g/mol. Its IUPAC name is [(2E)-6-(2,2-dimethylpropanoyl)cyclooct-2-en-1-yl] tert-butylsulfanylformate.

Molecular Properties

Compound Name[(2E)-6-(2,2-dimethylpropanoyl)cyclooct-2-en-1-yl] tert-butylsulfanylformate
PubChem CID118458936
Molecular FormulaC18H30O3S
Molecular Weight326.50 g/mol
Exact Mass326.19
IUPAC Name[(2E)-6-(2,2-dimethylpropanoyl)cyclooct-2-en-1-yl] tert-butylsulfanylformate
SMILESCC(C)(C)SC(=O)OC1/C=C\CCC(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C18H30O3S/c1-17(2,3)15(19)13-9-7-8-10-14(12-11-13)21-16(20)22-18(4,5)6/h8,10,13-14H,7,9,11-12H2,1-6H3/b10-8-
InChIKeyKSGWZAKNMAQFKK-NTMALXAHSA-N
XLogP5.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.50
LogP ≤ 55.38
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)-6-hydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate
CID 118458928
[(2E)-6-aminocyclooct-2-en-1-yl] tert-butylsulfanylformate
CID 118458929
[(2E,6S)-6-(2,2-dimethylpropanoyl)cyclooct-2-en-1-yl] N-propan-2-ylcarbamate
CID 146231501
[(2E)-6-acetylcyclooct-2-en-1-yl] hydrogen carbonate
CID 90182632
methyl (1S,4E,6S)-6-carbamoyloxycyclooct-4-ene-1-carboxylate
CID 177224563
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
CID 161047089
CID 161047089
[(2E)-6-(2-methylpropanoyl)cyclooct-2-en-1-yl] N-methylcarbamate
CID 155426557
[(2E)-cyclooct-2-en-1-yl] 3,3-dimethylbutanoate
CID 157293657
[(1R)-cyclohept-2-en-1-yl] acetate
CID 12858459
[(2E)-6-(tert-butylamino)cyclooct-2-en-1-yl] N-tert-butylcarbamate
CID 118458934
[(1R,4S)-4-hydroxycyclohex-2-en-1-yl] 2,2-dimethylpropanoate
CID 15263359

Frequently Asked Questions

What is the IUPAC name of [(2E)-6-(2,2-dimethylpropanoyl)cyclooct-2-en-1-yl] tert-butylsulfanylformate?
The IUPAC name of [(2E)-6-(2,2-dimethylpropanoyl)cyclooct-2-en-1-yl] tert-butylsulfanylformate (CID 118458936) is [(2E)-6-(2,2-dimethylpropanoyl)cyclooct-2-en-1-yl] tert-butylsulfanylformate.
What is the SMILES notation for [(2E)-6-(2,2-dimethylpropanoyl)cyclooct-2-en-1-yl] tert-butylsulfanylformate?
The canonical SMILES for [(2E)-6-(2,2-dimethylpropanoyl)cyclooct-2-en-1-yl] tert-butylsulfanylformate is CC(C)(C)SC(=O)OC1/C=C\CCC(C(=O)C(C)(C)C)CC1.
What is the InChIKey of [(2E)-6-(2,2-dimethylpropanoyl)cyclooct-2-en-1-yl] tert-butylsulfanylformate?
The InChIKey is KSGWZAKNMAQFKK-NTMALXAHSA-N. The full InChI is InChI=1S/C18H30O3S/c1-17(2,3)15(19)13-9-7-8-10-14(12-11-13)21-16(20)22-18(4,5)6/h8,10,13-14H,7,9,11-12H2,1-6H3/b10-8-.
What are the key properties of [(2E)-6-(2,2-dimethylpropanoyl)cyclooct-2-en-1-yl] tert-butylsulfanylformate?
[(2E)-6-(2,2-dimethylpropanoyl)cyclooct-2-en-1-yl] tert-butylsulfanylformate has a molecular weight of 326.50 g/mol, XLogP of 5.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-6-(2,2-dimethylpropanoyl)cyclooct-2-en-1-yl] tert-butylsulfanylformate is sourced from PubChem (CID 118458936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).