2-(ethenoxymethyl)-7-thiabicyclo[2.2.1]heptane

C9H14OS — CID 176603528

IUPAC2-(ethenoxymethyl)-7-thiabicyclo[2.2.1]heptane
SMILESC=COCC1CC2CCC1S2
InChIInChI=1S/C9H14OS/c1-2-10-6-7-5-8-3-4-9(7)11-8/h2,7-9H,1,3-6H2
InChIKeyOCBFQTVNVDHYID-UHFFFAOYSA-N
MW170.28 g/mol
LogP2.43
Rot. Bonds3

About 2-(ethenoxymethyl)-7-thiabicyclo[2.2.1]heptane

2-(ethenoxymethyl)-7-thiabicyclo[2.2.1]heptane (PubChem CID 176603528) has the molecular formula C9H14OS and a molecular weight of 170.28 g/mol. Its IUPAC name is 2-(ethenoxymethyl)-7-thiabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-(ethenoxymethyl)-7-thiabicyclo[2.2.1]heptane
PubChem CID176603528
Molecular FormulaC9H14OS
Molecular Weight170.28 g/mol
Exact Mass170.08
IUPAC Name2-(ethenoxymethyl)-7-thiabicyclo[2.2.1]heptane
SMILESC=COCC1CC2CCC1S2
InChIInChI=1S/C9H14OS/c1-2-10-6-7-5-8-3-4-9(7)11-8/h2,7-9H,1,3-6H2
InChIKeyOCBFQTVNVDHYID-UHFFFAOYSA-N
XLogP2.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 52.43
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-[2-(2-Methylprop-1-enoxy)ethyl]-7-thiabicyclo[2.2.1]heptane
CID 176602922
2-(2-Methylprop-1-enoxymethyl)-7-thiabicyclo[2.2.1]heptane
CID 176602983
2-[3-(2-Methylprop-1-enoxy)propyl]-7-thiabicyclo[2.2.1]heptane
CID 176603215
2-(Ethenoxymethyl)-2-methyl-7-thiabicyclo[2.2.1]heptane
CID 176603328
2-[3-[(E)-prop-1-enoxy]propyl]-7-thiabicyclo[2.2.1]heptane
CID 176603701
2-(1-Ethenoxyethyl)-7-thiabicyclo[2.2.1]heptane
CID 176603821
2-(3-Ethenoxypropyl)-2-ethyl-7-thiabicyclo[2.2.1]heptane
CID 176603943
2-(3-Ethenoxypropyl)-7-thiabicyclo[2.2.1]heptane
CID 176603995
2-[2-[(E)-prop-1-enoxy]ethyl]-7-thiabicyclo[2.2.1]heptane
CID 176604884
2-(2-Ethenoxyethyl)-2-methyl-7-thiabicyclo[2.2.1]heptane
CID 176604960
2-(Ethenoxymethyl)-2-ethyl-7-thiabicyclo[2.2.1]heptane
CID 176604981
2-[[(E)-prop-1-enoxy]methyl]-7-thiabicyclo[2.2.1]heptane
CID 176605005

Frequently Asked Questions

What is the IUPAC name of 2-(ethenoxymethyl)-7-thiabicyclo[2.2.1]heptane?
The IUPAC name of 2-(ethenoxymethyl)-7-thiabicyclo[2.2.1]heptane (CID 176603528) is 2-(ethenoxymethyl)-7-thiabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-(ethenoxymethyl)-7-thiabicyclo[2.2.1]heptane?
The canonical SMILES for 2-(ethenoxymethyl)-7-thiabicyclo[2.2.1]heptane is C=COCC1CC2CCC1S2.
What is the InChIKey of 2-(ethenoxymethyl)-7-thiabicyclo[2.2.1]heptane?
The InChIKey is OCBFQTVNVDHYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14OS/c1-2-10-6-7-5-8-3-4-9(7)11-8/h2,7-9H,1,3-6H2.
What are the key properties of 2-(ethenoxymethyl)-7-thiabicyclo[2.2.1]heptane?
2-(ethenoxymethyl)-7-thiabicyclo[2.2.1]heptane has a molecular weight of 170.28 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethenoxymethyl)-7-thiabicyclo[2.2.1]heptane is sourced from PubChem (CID 176603528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).