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

C13H22OS — CID 176603460

IUPAC2-methyl-2-[2-(2-methylprop-1-enoxy)ethyl]-7-thiabicyclo[2.2.1]heptane
SMILESCC(C)=COCCC1(C)CC2CCC1S2
InChIInChI=1S/C13H22OS/c1-10(2)9-14-7-6-13(3)8-11-4-5-12(13)15-11/h9,11-12H,4-8H2,1-3H3
InChIKeyMLWOGBFFFYXZEJ-UHFFFAOYSA-N
MW226.38 g/mol
LogP3.99
Rot. Bonds4

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

2-methyl-2-[2-(2-methylprop-1-enoxy)ethyl]-7-thiabicyclo[2.2.1]heptane (PubChem CID 176603460) has the molecular formula C13H22OS and a molecular weight of 226.38 g/mol. Its IUPAC name is 2-methyl-2-[2-(2-methylprop-1-enoxy)ethyl]-7-thiabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-methyl-2-[2-(2-methylprop-1-enoxy)ethyl]-7-thiabicyclo[2.2.1]heptane
PubChem CID176603460
Molecular FormulaC13H22OS
Molecular Weight226.38 g/mol
Exact Mass226.14
IUPAC Name2-methyl-2-[2-(2-methylprop-1-enoxy)ethyl]-7-thiabicyclo[2.2.1]heptane
SMILESCC(C)=COCCC1(C)CC2CCC1S2
InChIInChI=1S/C13H22OS/c1-10(2)9-14-7-6-13(3)8-11-4-5-12(13)15-11/h9,11-12H,4-8H2,1-3H3
InChIKeyMLWOGBFFFYXZEJ-UHFFFAOYSA-N
XLogP3.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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-ethyl-2-(2-methylprop-1-enoxymethyl)-7-thiabicyclo[2.2.1]heptane
CID 176604069
2-(ethenoxymethyl)-2-methyl-7-thiabicyclo[2.2.1]heptane
CID 176603328
2-(3-ethenoxypropyl)-2-ethyl-7-thiabicyclo[2.2.1]heptane
CID 176603943
2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]-7-thiabicyclo[2.2.1]heptane
CID 176605088
(2-butan-2-yl-7-thiabicyclo[2.2.1]heptan-2-yl) acetate
CID 177097436
2,2,3,3-tetrafluoro-4-[2-(2-methylprop-1-enoxy)ethyl]oxetane
CID 151646928
3-(4-methoxybutyl)-8-thiabicyclo[3.2.1]octan-3-ol
CID 171952054
1-(2-methylprop-1-enoxy)heptane
CID 22234809
trimethyl-[2-(2-methylprop-1-enoxy)ethoxy]silane
CID 10397612
1,7-dimethyl-7-(2-methylprop-1-enoxymethyl)tricyclo[2.2.1.02,6]heptane
CID 84820832
(2R,6S,7R)-1,7-dimethyl-7-(2-methylprop-1-enoxymethyl)tricyclo[2.2.1.02,6]heptane
CID 98125613
4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiane 1-oxide
CID 176603005

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-(2-methylprop-1-enoxy)ethyl]-7-thiabicyclo[2.2.1]heptane?
The IUPAC name of 2-methyl-2-[2-(2-methylprop-1-enoxy)ethyl]-7-thiabicyclo[2.2.1]heptane (CID 176603460) is 2-methyl-2-[2-(2-methylprop-1-enoxy)ethyl]-7-thiabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-methyl-2-[2-(2-methylprop-1-enoxy)ethyl]-7-thiabicyclo[2.2.1]heptane?
The canonical SMILES for 2-methyl-2-[2-(2-methylprop-1-enoxy)ethyl]-7-thiabicyclo[2.2.1]heptane is CC(C)=COCCC1(C)CC2CCC1S2.
What is the InChIKey of 2-methyl-2-[2-(2-methylprop-1-enoxy)ethyl]-7-thiabicyclo[2.2.1]heptane?
The InChIKey is MLWOGBFFFYXZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22OS/c1-10(2)9-14-7-6-13(3)8-11-4-5-12(13)15-11/h9,11-12H,4-8H2,1-3H3.
What are the key properties of 2-methyl-2-[2-(2-methylprop-1-enoxy)ethyl]-7-thiabicyclo[2.2.1]heptane?
2-methyl-2-[2-(2-methylprop-1-enoxy)ethyl]-7-thiabicyclo[2.2.1]heptane has a molecular weight of 226.38 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-(2-methylprop-1-enoxy)ethyl]-7-thiabicyclo[2.2.1]heptane is sourced from PubChem (CID 176603460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).