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

C12H20OS — CID 176603450

IUPAC2-[1-(2-methylprop-1-enoxy)ethyl]-7-thiabicyclo[2.2.1]heptane
SMILESCC(C)=COC(C)C1CC2CCC1S2
InChIInChI=1S/C12H20OS/c1-8(2)7-13-9(3)11-6-10-4-5-12(11)14-10/h7,9-12H,4-6H2,1-3H3
InChIKeyPEOFHBDXBRUSFW-UHFFFAOYSA-N
MW212.36 g/mol
LogP3.60
Rot. Bonds3

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

2-[1-(2-methylprop-1-enoxy)ethyl]-7-thiabicyclo[2.2.1]heptane (PubChem CID 176603450) has the molecular formula C12H20OS and a molecular weight of 212.36 g/mol. Its IUPAC name is 2-[1-(2-methylprop-1-enoxy)ethyl]-7-thiabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[1-(2-methylprop-1-enoxy)ethyl]-7-thiabicyclo[2.2.1]heptane
PubChem CID176603450
Molecular FormulaC12H20OS
Molecular Weight212.36 g/mol
Exact Mass212.12
IUPAC Name2-[1-(2-methylprop-1-enoxy)ethyl]-7-thiabicyclo[2.2.1]heptane
SMILESCC(C)=COC(C)C1CC2CCC1S2
InChIInChI=1S/C12H20OS/c1-8(2)7-13-9(3)11-6-10-4-5-12(11)14-10/h7,9-12H,4-6H2,1-3H3
InChIKeyPEOFHBDXBRUSFW-UHFFFAOYSA-N
XLogP3.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 53.60
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-[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-(Cyclohexylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane
CID 176603371
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-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
2-[2-(Cyclopentylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane
CID 176603909
2-(3-Ethenoxypropyl)-7-thiabicyclo[2.2.1]heptane
CID 176603995

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylprop-1-enoxy)ethyl]-7-thiabicyclo[2.2.1]heptane?
The IUPAC name of 2-[1-(2-methylprop-1-enoxy)ethyl]-7-thiabicyclo[2.2.1]heptane (CID 176603450) is 2-[1-(2-methylprop-1-enoxy)ethyl]-7-thiabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[1-(2-methylprop-1-enoxy)ethyl]-7-thiabicyclo[2.2.1]heptane?
The canonical SMILES for 2-[1-(2-methylprop-1-enoxy)ethyl]-7-thiabicyclo[2.2.1]heptane is CC(C)=COC(C)C1CC2CCC1S2.
What is the InChIKey of 2-[1-(2-methylprop-1-enoxy)ethyl]-7-thiabicyclo[2.2.1]heptane?
The InChIKey is PEOFHBDXBRUSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20OS/c1-8(2)7-13-9(3)11-6-10-4-5-12(11)14-10/h7,9-12H,4-6H2,1-3H3.
What are the key properties of 2-[1-(2-methylprop-1-enoxy)ethyl]-7-thiabicyclo[2.2.1]heptane?
2-[1-(2-methylprop-1-enoxy)ethyl]-7-thiabicyclo[2.2.1]heptane has a molecular weight of 212.36 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylprop-1-enoxy)ethyl]-7-thiabicyclo[2.2.1]heptane is sourced from PubChem (CID 176603450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).