3-(but-3-enoxymethyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene;ethane;methanethiol

C20H26O2S — CID 142428187

IUPAC3-(but-3-enoxymethyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene;ethane;methanethiol
SMILESC=CCCOCC1=Cc2cccc3cccc(c23)O1.CC.CS
InChIInChI=1S/C17H16O2.C2H6.CH4S/c1-2-3-10-18-12-15-11-14-8-4-6-13-7-5-9-16(19-15)17(13)14;2*1-2/h2,4-9,11H,1,3,10,12H2;1-2H3;2H,1H3
InChIKeyGWHGMGBLYWPFKW-UHFFFAOYSA-N
MW330.49 g/mol
LogP5.74
Rot. Bonds5

About 3-(but-3-enoxymethyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene;ethane;methanethiol

3-(but-3-enoxymethyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene;ethane;methanethiol (PubChem CID 142428187) has the molecular formula C20H26O2S and a molecular weight of 330.49 g/mol. Its IUPAC name is 3-(but-3-enoxymethyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene;ethane;methanethiol.

Molecular Properties

Compound Name3-(but-3-enoxymethyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene;ethane;methanethiol
PubChem CID142428187
Molecular FormulaC20H26O2S
Molecular Weight330.49 g/mol
Exact Mass330.17
IUPAC Name3-(but-3-enoxymethyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene;ethane;methanethiol
SMILESC=CCCOCC1=Cc2cccc3cccc(c23)O1.CC.CS
InChIInChI=1S/C17H16O2.C2H6.CH4S/c1-2-3-10-18-12-15-11-14-8-4-6-13-7-5-9-16(19-15)17(13)14;2*1-2/h2,4-9,11H,1,3,10,12H2;1-2H3;2H,1H3
InChIKeyGWHGMGBLYWPFKW-UHFFFAOYSA-N
XLogP5.74
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.49
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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2-[2,2-bis(prop-2-enoxymethyl)butoxymethyl]phenalen-1-one
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CID 15180727
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CID 56954913
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CID 63074103
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CID 62887557
2-but-3-enoxy-1-(4-methylphenyl)ethanone
CID 62029141

Frequently Asked Questions

What is the IUPAC name of 3-(but-3-enoxymethyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene;ethane;methanethiol?
The IUPAC name of 3-(but-3-enoxymethyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene;ethane;methanethiol (CID 142428187) is 3-(but-3-enoxymethyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene;ethane;methanethiol.
What is the SMILES notation for 3-(but-3-enoxymethyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene;ethane;methanethiol?
The canonical SMILES for 3-(but-3-enoxymethyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene;ethane;methanethiol is C=CCCOCC1=Cc2cccc3cccc(c23)O1.CC.CS.
What is the InChIKey of 3-(but-3-enoxymethyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene;ethane;methanethiol?
The InChIKey is GWHGMGBLYWPFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2.C2H6.CH4S/c1-2-3-10-18-12-15-11-14-8-4-6-13-7-5-9-16(19-15)17(13)14;2*1-2/h2,4-9,11H,1,3,10,12H2;1-2H3;2H,1H3.
What are the key properties of 3-(but-3-enoxymethyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene;ethane;methanethiol?
3-(but-3-enoxymethyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene;ethane;methanethiol has a molecular weight of 330.49 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(but-3-enoxymethyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene;ethane;methanethiol is sourced from PubChem (CID 142428187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).