[(2E)-6-hydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate

C13H22O3S — CID 118458928

IUPAC[(2E)-6-hydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate
SMILESCC(C)(C)SC(=O)OC1/C=C\CCC(O)CC1
InChIInChI=1S/C13H22O3S/c1-13(2,3)17-12(15)16-11-7-5-4-6-10(14)8-9-11/h5,7,10-11,14H,4,6,8-9H2,1-3H3/b7-5-
InChIKeyWLUYRQDJGWICED-ALCCZGGFSA-N
MW258.38 g/mol
LogP3.51
Rot. Bonds1

About [(2E)-6-hydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate

[(2E)-6-hydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate (PubChem CID 118458928) has the molecular formula C13H22O3S and a molecular weight of 258.38 g/mol. Its IUPAC name is [(2E)-6-hydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate.

Molecular Properties

Compound Name[(2E)-6-hydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate
PubChem CID118458928
Molecular FormulaC13H22O3S
Molecular Weight258.38 g/mol
Exact Mass258.13
IUPAC Name[(2E)-6-hydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate
SMILESCC(C)(C)SC(=O)OC1/C=C\CCC(O)CC1
InChIInChI=1S/C13H22O3S/c1-13(2,3)17-12(15)16-11-7-5-4-6-10(14)8-9-11/h5,7,10-11,14H,4,6,8-9H2,1-3H3/b7-5-
InChIKeyWLUYRQDJGWICED-ALCCZGGFSA-N
XLogP3.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.38
LogP ≤ 53.51
H-Bond Donors ≤ 51
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-aminocyclooct-2-en-1-yl] tert-butylsulfanylformate
CID 118458929
[(2E)-6-(2,2-dimethylpropanoyl)cyclooct-2-en-1-yl] tert-butylsulfanylformate
CID 118458936
(6-hydroxycyclooct-2-en-1-yl) carbamate
CID 123921756
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
[(2E)-6-hydroxycyclooct-2-en-1-yl] formate
CID 155745296
[(2E)-6-acetylcyclooct-2-en-1-yl] hydrogen carbonate
CID 90182632
CID 161047089
CID 161047089
methyl (1S,4E,6S)-6-carbamoyloxycyclooct-4-ene-1-carboxylate
CID 177224563
[(2E,6S)-6-(2,2-dimethylpropanoyl)cyclooct-2-en-1-yl] N-propan-2-ylcarbamate
CID 146231501
[(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
ethane;[(2E)-6-hydroxycyclooct-2-en-1-yl] N-[2-[(4-amino-2,3,5,6-tetrafluorobenzoyl)amino]ethyl]carbamate
CID 155745384

Frequently Asked Questions

What is the IUPAC name of [(2E)-6-hydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate?
The IUPAC name of [(2E)-6-hydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate (CID 118458928) is [(2E)-6-hydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate.
What is the SMILES notation for [(2E)-6-hydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate?
The canonical SMILES for [(2E)-6-hydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate is CC(C)(C)SC(=O)OC1/C=C\CCC(O)CC1.
What is the InChIKey of [(2E)-6-hydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate?
The InChIKey is WLUYRQDJGWICED-ALCCZGGFSA-N. The full InChI is InChI=1S/C13H22O3S/c1-13(2,3)17-12(15)16-11-7-5-4-6-10(14)8-9-11/h5,7,10-11,14H,4,6,8-9H2,1-3H3/b7-5-.
What are the key properties of [(2E)-6-hydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate?
[(2E)-6-hydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate has a molecular weight of 258.38 g/mol, XLogP of 3.51, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-6-hydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate is sourced from PubChem (CID 118458928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).