[(2E)-8-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] ethylsulfanylformate

C15H26O3S — CID 122495990

IUPAC[(2E)-8-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] ethylsulfanylformate
SMILESCCSC(=O)OC1/C=C\CCCCC1OC(C)(C)C
InChIInChI=1S/C15H26O3S/c1-5-19-14(16)17-12-10-8-6-7-9-11-13(12)18-15(2,3)4/h8,10,12-13H,5-7,9,11H2,1-4H3/b10-8-
InChIKeyXOMJYLGTTXICAH-NTMALXAHSA-N
MW286.44 g/mol
LogP4.56
Rot. Bonds3

About [(2E)-8-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] ethylsulfanylformate

[(2E)-8-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] ethylsulfanylformate (PubChem CID 122495990) has the molecular formula C15H26O3S and a molecular weight of 286.44 g/mol. Its IUPAC name is [(2E)-8-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] ethylsulfanylformate.

Molecular Properties

Compound Name[(2E)-8-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] ethylsulfanylformate
PubChem CID122495990
Molecular FormulaC15H26O3S
Molecular Weight286.44 g/mol
Exact Mass286.16
IUPAC Name[(2E)-8-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] ethylsulfanylformate
SMILESCCSC(=O)OC1/C=C\CCCCC1OC(C)(C)C
InChIInChI=1S/C15H26O3S/c1-5-19-14(16)17-12-10-8-6-7-9-11-13(12)18-15(2,3)4/h8,10,12-13H,5-7,9,11H2,1-4H3/b10-8-
InChIKeyXOMJYLGTTXICAH-NTMALXAHSA-N
XLogP4.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 54.56
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

(8-propan-2-yloxycyclooct-2-en-1-yl) carbamate
CID 163799221
tert-butyl [(2E)-8-(3,3-dimethyl-2-oxobutyl)cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-4-hydroxycyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-4-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;tert-butyl [(2E)-8-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] carbonate;[(2E)-8-(3,3-dimethyl-2-oxobutyl)cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-8-(3,3-dimethyl-2-oxobutyl)cyclooct-2-en-1-yl] tert-butylsulfanylformate;[(2E)-4-hydroxycyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-4-hydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate;[(2E)-4-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-8-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate;[(2E)-4-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] tert-butylsulfanylformate;[(2E)-8-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] tert-butylsulfanylformate
CID 158866304
[(2E)-6-oxocyclooct-2-en-1-yl] ethylsulfanylformate
CID 118550636
[(2E)-8-methylcyclooct-2-en-1-yl] acetate
CID 159103280
[2-[(2-methylpropan-2-yl)oxy]cyclopentyl] 2,2-dimethylpropanoate
CID 118593263
[(2E)-cyclooct-2-en-1-yl] 3,3-dimethylbutanoate
CID 157293657
[(2E)-8-[2-(tert-butylamino)-2-oxoethyl]cyclooct-2-en-1-yl] N-methylcarbamate
CID 118460764
cyclohept-2-en-1-yl ethyl carbonate
CID 15310932
[(2Z)-cyclonon-2-en-1-yl] ethyl carbonate
CID 10856794
[(1R)-cyclohept-2-en-1-yl] acetate
CID 12858459
[(1S,2S)-2-acetyloxycyclohex-3-en-1-yl] acetate
CID 11344622
[(1S,2R)-2-acetyloxycyclohex-3-en-1-yl] acetate
CID 12696434

Frequently Asked Questions

What is the IUPAC name of [(2E)-8-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] ethylsulfanylformate?
The IUPAC name of [(2E)-8-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] ethylsulfanylformate (CID 122495990) is [(2E)-8-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] ethylsulfanylformate.
What is the SMILES notation for [(2E)-8-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] ethylsulfanylformate?
The canonical SMILES for [(2E)-8-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] ethylsulfanylformate is CCSC(=O)OC1/C=C\CCCCC1OC(C)(C)C.
What is the InChIKey of [(2E)-8-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] ethylsulfanylformate?
The InChIKey is XOMJYLGTTXICAH-NTMALXAHSA-N. The full InChI is InChI=1S/C15H26O3S/c1-5-19-14(16)17-12-10-8-6-7-9-11-13(12)18-15(2,3)4/h8,10,12-13H,5-7,9,11H2,1-4H3/b10-8-.
What are the key properties of [(2E)-8-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] ethylsulfanylformate?
[(2E)-8-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] ethylsulfanylformate has a molecular weight of 286.44 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-8-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] ethylsulfanylformate is sourced from PubChem (CID 122495990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).