2-[2-[(E)-prop-1-enoxy]ethyl]-7-thiabicyclo[2.2.1]heptane

C11H18OS — CID 176604884

IUPAC2-[2-[(E)-prop-1-enoxy]ethyl]-7-thiabicyclo[2.2.1]heptane
SMILESC/C=C/OCCC1CC2CCC1S2
InChIInChI=1S/C11H18OS/c1-2-6-12-7-5-9-8-10-3-4-11(9)13-10/h2,6,9-11H,3-5,7-8H2,1H3/b6-2+
InChIKeyIZYDGVYQGJILRG-QHHAFSJGSA-N
MW198.33 g/mol
LogP3.21
Rot. Bonds4

About 2-[2-[(E)-prop-1-enoxy]ethyl]-7-thiabicyclo[2.2.1]heptane

2-[2-[(E)-prop-1-enoxy]ethyl]-7-thiabicyclo[2.2.1]heptane (PubChem CID 176604884) has the molecular formula C11H18OS and a molecular weight of 198.33 g/mol. Its IUPAC name is 2-[2-[(E)-prop-1-enoxy]ethyl]-7-thiabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[2-[(E)-prop-1-enoxy]ethyl]-7-thiabicyclo[2.2.1]heptane
PubChem CID176604884
Molecular FormulaC11H18OS
Molecular Weight198.33 g/mol
Exact Mass198.11
IUPAC Name2-[2-[(E)-prop-1-enoxy]ethyl]-7-thiabicyclo[2.2.1]heptane
SMILESC/C=C/OCCC1CC2CCC1S2
InChIInChI=1S/C11H18OS/c1-2-6-12-7-5-9-8-10-3-4-11(9)13-10/h2,6,9-11H,3-5,7-8H2,1H3/b6-2+
InChIKeyIZYDGVYQGJILRG-QHHAFSJGSA-N
XLogP3.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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-[1-(2-Methylprop-1-enoxy)ethyl]-7-thiabicyclo[2.2.1]heptane
CID 176603450
2-[2-(Cyclohexylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane
CID 176603458
2-Methyl-2-[2-(2-methylprop-1-enoxy)ethyl]-7-thiabicyclo[2.2.1]heptane
CID 176603460
2-(Ethenoxymethyl)-7-thiabicyclo[2.2.1]heptane
CID 176603528
2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiolane
CID 176603535
2-Methyl-2-(2-methylprop-1-enoxymethyl)-7-thiabicyclo[2.2.1]heptane
CID 176603640
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-prop-1-enoxy]ethyl]-7-thiabicyclo[2.2.1]heptane?
The IUPAC name of 2-[2-[(E)-prop-1-enoxy]ethyl]-7-thiabicyclo[2.2.1]heptane (CID 176604884) is 2-[2-[(E)-prop-1-enoxy]ethyl]-7-thiabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[2-[(E)-prop-1-enoxy]ethyl]-7-thiabicyclo[2.2.1]heptane?
The canonical SMILES for 2-[2-[(E)-prop-1-enoxy]ethyl]-7-thiabicyclo[2.2.1]heptane is C/C=C/OCCC1CC2CCC1S2.
What is the InChIKey of 2-[2-[(E)-prop-1-enoxy]ethyl]-7-thiabicyclo[2.2.1]heptane?
The InChIKey is IZYDGVYQGJILRG-QHHAFSJGSA-N. The full InChI is InChI=1S/C11H18OS/c1-2-6-12-7-5-9-8-10-3-4-11(9)13-10/h2,6,9-11H,3-5,7-8H2,1H3/b6-2+.
What are the key properties of 2-[2-[(E)-prop-1-enoxy]ethyl]-7-thiabicyclo[2.2.1]heptane?
2-[2-[(E)-prop-1-enoxy]ethyl]-7-thiabicyclo[2.2.1]heptane has a molecular weight of 198.33 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-prop-1-enoxy]ethyl]-7-thiabicyclo[2.2.1]heptane is sourced from PubChem (CID 176604884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).