2-(1-ethenoxyethyl)-7-thiabicyclo[2.2.1]heptane

C10H16OS — CID 176603821

IUPAC2-(1-ethenoxyethyl)-7-thiabicyclo[2.2.1]heptane
SMILESC=COC(C)C1CC2CCC1S2
InChIInChI=1S/C10H16OS/c1-3-11-7(2)9-6-8-4-5-10(9)12-8/h3,7-10H,1,4-6H2,2H3
InChIKeyQJEJCWPKORQTMY-UHFFFAOYSA-N
MW184.30 g/mol
LogP2.82
Rot. Bonds3

About 2-(1-ethenoxyethyl)-7-thiabicyclo[2.2.1]heptane

2-(1-ethenoxyethyl)-7-thiabicyclo[2.2.1]heptane (PubChem CID 176603821) has the molecular formula C10H16OS and a molecular weight of 184.30 g/mol. Its IUPAC name is 2-(1-ethenoxyethyl)-7-thiabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-(1-ethenoxyethyl)-7-thiabicyclo[2.2.1]heptane
PubChem CID176603821
Molecular FormulaC10H16OS
Molecular Weight184.30 g/mol
Exact Mass184.09
IUPAC Name2-(1-ethenoxyethyl)-7-thiabicyclo[2.2.1]heptane
SMILESC=COC(C)C1CC2CCC1S2
InChIInChI=1S/C10H16OS/c1-3-11-7(2)9-6-8-4-5-10(9)12-8/h3,7-10H,1,4-6H2,2H3
InChIKeyQJEJCWPKORQTMY-UHFFFAOYSA-N
XLogP2.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.30
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-[1-(cyclopentylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane
CID 176605261
4-(1-ethenoxyethyl)thiane
CID 176604130
4-(1-ethenoxyethyl)oxane
CID 176603698
4-(1-ethenoxyethyl)cyclohexan-1-ol
CID 68532112
2-methyl-7-thiabicyclo[2.2.1]heptane
CID 20805018
ethane;1-ethenoxyethanol
CID 143819454
1-ethenoxyethyl(diethyl)arsane
CID 87996822
2-ethenoxybutane
CID 13172912
1-ethenoxy-2-methylpropan-1-amine
CID 154106005
2-(ethenoxymethyl)-2-methyl-7-thiabicyclo[2.2.1]heptane
CID 176603328
4-ethenoxyheptane
CID 59883029
[(1R)-1-cyclopropylethyl] formate
CID 143509718

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethenoxyethyl)-7-thiabicyclo[2.2.1]heptane?
The IUPAC name of 2-(1-ethenoxyethyl)-7-thiabicyclo[2.2.1]heptane (CID 176603821) is 2-(1-ethenoxyethyl)-7-thiabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-(1-ethenoxyethyl)-7-thiabicyclo[2.2.1]heptane?
The canonical SMILES for 2-(1-ethenoxyethyl)-7-thiabicyclo[2.2.1]heptane is C=COC(C)C1CC2CCC1S2.
What is the InChIKey of 2-(1-ethenoxyethyl)-7-thiabicyclo[2.2.1]heptane?
The InChIKey is QJEJCWPKORQTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16OS/c1-3-11-7(2)9-6-8-4-5-10(9)12-8/h3,7-10H,1,4-6H2,2H3.
What are the key properties of 2-(1-ethenoxyethyl)-7-thiabicyclo[2.2.1]heptane?
2-(1-ethenoxyethyl)-7-thiabicyclo[2.2.1]heptane has a molecular weight of 184.30 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethenoxyethyl)-7-thiabicyclo[2.2.1]heptane is sourced from PubChem (CID 176603821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).