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

C13H22OS — CID 176604069

IUPAC2-ethyl-2-(2-methylprop-1-enoxymethyl)-7-thiabicyclo[2.2.1]heptane
SMILESCCC1(COC=C(C)C)CC2CCC1S2
InChIInChI=1S/C13H22OS/c1-4-13(9-14-8-10(2)3)7-11-5-6-12(13)15-11/h8,11-12H,4-7,9H2,1-3H3
InChIKeyVUKNOZABTHHANH-UHFFFAOYSA-N
MW226.38 g/mol
LogP3.99
Rot. Bonds4

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

2-ethyl-2-(2-methylprop-1-enoxymethyl)-7-thiabicyclo[2.2.1]heptane (PubChem CID 176604069) has the molecular formula C13H22OS and a molecular weight of 226.38 g/mol. Its IUPAC name is 2-ethyl-2-(2-methylprop-1-enoxymethyl)-7-thiabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-ethyl-2-(2-methylprop-1-enoxymethyl)-7-thiabicyclo[2.2.1]heptane
PubChem CID176604069
Molecular FormulaC13H22OS
Molecular Weight226.38 g/mol
Exact Mass226.14
IUPAC Name2-ethyl-2-(2-methylprop-1-enoxymethyl)-7-thiabicyclo[2.2.1]heptane
SMILESCCC1(COC=C(C)C)CC2CCC1S2
InChIInChI=1S/C13H22OS/c1-4-13(9-14-8-10(2)3)7-11-5-6-12(13)15-11/h8,11-12H,4-7,9H2,1-3H3
InChIKeyVUKNOZABTHHANH-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'}

Analyze 2-ethyl-2-(2-methylprop-1-enoxymethyl)-7-thiabicyclo[2.2.1]heptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-2-[2-(2-methylprop-1-enoxy)ethyl]-7-thiabicyclo[2.2.1]heptane
CID 176603460
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-(ethenoxymethyl)-2-methyl-7-thiabicyclo[2.2.1]heptane
CID 176603328
(2-butan-2-yl-7-thiabicyclo[2.2.1]heptan-2-yl) acetate
CID 177097436
4-ethyl-4-(2-methylprop-1-enoxymethyl)oxane
CID 176602969
2-ethyl-2-(2-methylprop-1-enoxymethyl)oxane
CID 176604881
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
2-ethyl-2-(2-methylprop-1-enoxymethyl)thiolane 1-oxide
CID 176604096
2-ethyl-2-(2-methylprop-1-enoxymethyl)thiane 1-oxide
CID 176605206
3-methyl-3-(2-methylprop-1-enoxymethyl)oxolane
CID 176603129

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(2-methylprop-1-enoxymethyl)-7-thiabicyclo[2.2.1]heptane?
The IUPAC name of 2-ethyl-2-(2-methylprop-1-enoxymethyl)-7-thiabicyclo[2.2.1]heptane (CID 176604069) is 2-ethyl-2-(2-methylprop-1-enoxymethyl)-7-thiabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-ethyl-2-(2-methylprop-1-enoxymethyl)-7-thiabicyclo[2.2.1]heptane?
The canonical SMILES for 2-ethyl-2-(2-methylprop-1-enoxymethyl)-7-thiabicyclo[2.2.1]heptane is CCC1(COC=C(C)C)CC2CCC1S2.
What is the InChIKey of 2-ethyl-2-(2-methylprop-1-enoxymethyl)-7-thiabicyclo[2.2.1]heptane?
The InChIKey is VUKNOZABTHHANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22OS/c1-4-13(9-14-8-10(2)3)7-11-5-6-12(13)15-11/h8,11-12H,4-7,9H2,1-3H3.
What are the key properties of 2-ethyl-2-(2-methylprop-1-enoxymethyl)-7-thiabicyclo[2.2.1]heptane?
2-ethyl-2-(2-methylprop-1-enoxymethyl)-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-ethyl-2-(2-methylprop-1-enoxymethyl)-7-thiabicyclo[2.2.1]heptane is sourced from PubChem (CID 176604069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).