2-[3-(2-methylprop-1-enoxy)propyl]-7-thiabicyclo[2.2.1]heptane

C13H22OS — CID 176603215

IUPAC2-[3-(2-methylprop-1-enoxy)propyl]-7-thiabicyclo[2.2.1]heptane
SMILESCC(C)=COCCCC1CC2CCC1S2
InChIInChI=1S/C13H22OS/c1-10(2)9-14-7-3-4-11-8-12-5-6-13(11)15-12/h9,11-13H,3-8H2,1-2H3
InChIKeyNXWRIVFBOCNWRP-UHFFFAOYSA-N
MW226.38 g/mol
LogP3.99
Rot. Bonds5

About 2-[3-(2-methylprop-1-enoxy)propyl]-7-thiabicyclo[2.2.1]heptane

2-[3-(2-methylprop-1-enoxy)propyl]-7-thiabicyclo[2.2.1]heptane (PubChem CID 176603215) has the molecular formula C13H22OS and a molecular weight of 226.38 g/mol. Its IUPAC name is 2-[3-(2-methylprop-1-enoxy)propyl]-7-thiabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[3-(2-methylprop-1-enoxy)propyl]-7-thiabicyclo[2.2.1]heptane
PubChem CID176603215
Molecular FormulaC13H22OS
Molecular Weight226.38 g/mol
Exact Mass226.14
IUPAC Name2-[3-(2-methylprop-1-enoxy)propyl]-7-thiabicyclo[2.2.1]heptane
SMILESCC(C)=COCCCC1CC2CCC1S2
InChIInChI=1S/C13H22OS/c1-10(2)9-14-7-3-4-11-8-12-5-6-13(11)15-12/h9,11-13H,3-8H2,1-2H3
InChIKeyNXWRIVFBOCNWRP-UHFFFAOYSA-N
XLogP3.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.38
LogP ≤ 53.99
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-[1-(Cyclohexylidenemethoxy)ethyl]-7-thiabicyclo[2.2.1]heptane
CID 176603371
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-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]-2-methyl-7-thiabicyclo[2.2.1]heptane
CID 176603906

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylprop-1-enoxy)propyl]-7-thiabicyclo[2.2.1]heptane?
The IUPAC name of 2-[3-(2-methylprop-1-enoxy)propyl]-7-thiabicyclo[2.2.1]heptane (CID 176603215) is 2-[3-(2-methylprop-1-enoxy)propyl]-7-thiabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[3-(2-methylprop-1-enoxy)propyl]-7-thiabicyclo[2.2.1]heptane?
The canonical SMILES for 2-[3-(2-methylprop-1-enoxy)propyl]-7-thiabicyclo[2.2.1]heptane is CC(C)=COCCCC1CC2CCC1S2.
What is the InChIKey of 2-[3-(2-methylprop-1-enoxy)propyl]-7-thiabicyclo[2.2.1]heptane?
The InChIKey is NXWRIVFBOCNWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22OS/c1-10(2)9-14-7-3-4-11-8-12-5-6-13(11)15-12/h9,11-13H,3-8H2,1-2H3.
What are the key properties of 2-[3-(2-methylprop-1-enoxy)propyl]-7-thiabicyclo[2.2.1]heptane?
2-[3-(2-methylprop-1-enoxy)propyl]-7-thiabicyclo[2.2.1]heptane has a molecular weight of 226.38 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylprop-1-enoxy)propyl]-7-thiabicyclo[2.2.1]heptane is sourced from PubChem (CID 176603215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).