2-(3-ethenoxypropyl)-7-thiabicyclo[2.2.1]heptane

C11H18OS — CID 176603995

IUPAC2-(3-ethenoxypropyl)-7-thiabicyclo[2.2.1]heptane
SMILESC=COCCCC1CC2CCC1S2
InChIInChI=1S/C11H18OS/c1-2-12-7-3-4-9-8-10-5-6-11(9)13-10/h2,9-11H,1,3-8H2
InChIKeyMVMPAGXGKWEUTR-UHFFFAOYSA-N
MW198.33 g/mol
LogP3.21
Rot. Bonds5

About 2-(3-ethenoxypropyl)-7-thiabicyclo[2.2.1]heptane

2-(3-ethenoxypropyl)-7-thiabicyclo[2.2.1]heptane (PubChem CID 176603995) has the molecular formula C11H18OS and a molecular weight of 198.33 g/mol. Its IUPAC name is 2-(3-ethenoxypropyl)-7-thiabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-(3-ethenoxypropyl)-7-thiabicyclo[2.2.1]heptane
PubChem CID176603995
Molecular FormulaC11H18OS
Molecular Weight198.33 g/mol
Exact Mass198.11
IUPAC Name2-(3-ethenoxypropyl)-7-thiabicyclo[2.2.1]heptane
SMILESC=COCCCC1CC2CCC1S2
InChIInChI=1S/C11H18OS/c1-2-12-7-3-4-9-8-10-5-6-11(9)13-10/h2,9-11H,1,3-8H2
InChIKeyMVMPAGXGKWEUTR-UHFFFAOYSA-N
XLogP3.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[1-[(E)-prop-1-enoxy]ethyl]-7-thiabicyclo[2.2.1]heptane
CID 176603021
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-[1-(2-Methylprop-1-enoxy)ethyl]-7-thiabicyclo[2.2.1]heptane
CID 176603450
2-(Ethenoxymethyl)-7-thiabicyclo[2.2.1]heptane
CID 176603528
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-[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

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethenoxypropyl)-7-thiabicyclo[2.2.1]heptane?
The IUPAC name of 2-(3-ethenoxypropyl)-7-thiabicyclo[2.2.1]heptane (CID 176603995) is 2-(3-ethenoxypropyl)-7-thiabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-(3-ethenoxypropyl)-7-thiabicyclo[2.2.1]heptane?
The canonical SMILES for 2-(3-ethenoxypropyl)-7-thiabicyclo[2.2.1]heptane is C=COCCCC1CC2CCC1S2.
What is the InChIKey of 2-(3-ethenoxypropyl)-7-thiabicyclo[2.2.1]heptane?
The InChIKey is MVMPAGXGKWEUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18OS/c1-2-12-7-3-4-9-8-10-5-6-11(9)13-10/h2,9-11H,1,3-8H2.
What are the key properties of 2-(3-ethenoxypropyl)-7-thiabicyclo[2.2.1]heptane?
2-(3-ethenoxypropyl)-7-thiabicyclo[2.2.1]heptane has a molecular weight of 198.33 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethenoxypropyl)-7-thiabicyclo[2.2.1]heptane is sourced from PubChem (CID 176603995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).