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

C12H20OS — CID 176603640

IUPAC2-methyl-2-(2-methylprop-1-enoxymethyl)-7-thiabicyclo[2.2.1]heptane
SMILESCC(C)=COCC1(C)CC2CCC1S2
InChIInChI=1S/C12H20OS/c1-9(2)7-13-8-12(3)6-10-4-5-11(12)14-10/h7,10-11H,4-6,8H2,1-3H3
InChIKeyOTMXFVPAGDPWEC-UHFFFAOYSA-N
MW212.36 g/mol
LogP3.60
Rot. Bonds3

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

2-methyl-2-(2-methylprop-1-enoxymethyl)-7-thiabicyclo[2.2.1]heptane (PubChem CID 176603640) has the molecular formula C12H20OS and a molecular weight of 212.36 g/mol. Its IUPAC name is 2-methyl-2-(2-methylprop-1-enoxymethyl)-7-thiabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-methyl-2-(2-methylprop-1-enoxymethyl)-7-thiabicyclo[2.2.1]heptane
PubChem CID176603640
Molecular FormulaC12H20OS
Molecular Weight212.36 g/mol
Exact Mass212.12
IUPAC Name2-methyl-2-(2-methylprop-1-enoxymethyl)-7-thiabicyclo[2.2.1]heptane
SMILESCC(C)=COCC1(C)CC2CCC1S2
InChIInChI=1S/C12H20OS/c1-9(2)7-13-8-12(3)6-10-4-5-11(12)14-10/h7,10-11H,4-6,8H2,1-3H3
InChIKeyOTMXFVPAGDPWEC-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-(Cyclohexylidenemethoxymethyl)-2-ethyl-7-thiabicyclo[2.2.1]heptane
CID 176603006
2-[3-(Cyclopentylidenemethoxy)propyl]-2-ethyl-7-thiabicyclo[2.2.1]heptane
CID 176603089
2-[2-(Cyclohexylidenemethoxy)ethyl]-2-methyl-7-thiabicyclo[2.2.1]heptane
CID 176603133
2-[3-(2-Methylprop-1-enoxy)propyl]-7-thiabicyclo[2.2.1]heptane
CID 176603215
2-(Ethenoxymethyl)-2-methyl-7-thiabicyclo[2.2.1]heptane
CID 176603328
2-(Cyclohexylidenemethoxymethyl)-2-methyl-7-thiabicyclo[2.2.1]heptane
CID 176603367
2-[1-(2-Methylprop-1-enoxy)ethyl]-7-thiabicyclo[2.2.1]heptane
CID 176603450
2-Methyl-2-[2-(2-methylprop-1-enoxy)ethyl]-7-thiabicyclo[2.2.1]heptane
CID 176603460
2-(Cyclopentylidenemethoxymethyl)-2-methyl-7-thiabicyclo[2.2.1]heptane
CID 176603511
2-[3-[(E)-prop-1-enoxy]propyl]-7-thiabicyclo[2.2.1]heptane
CID 176603701

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2-methylprop-1-enoxymethyl)-7-thiabicyclo[2.2.1]heptane?
The IUPAC name of 2-methyl-2-(2-methylprop-1-enoxymethyl)-7-thiabicyclo[2.2.1]heptane (CID 176603640) is 2-methyl-2-(2-methylprop-1-enoxymethyl)-7-thiabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-methyl-2-(2-methylprop-1-enoxymethyl)-7-thiabicyclo[2.2.1]heptane?
The canonical SMILES for 2-methyl-2-(2-methylprop-1-enoxymethyl)-7-thiabicyclo[2.2.1]heptane is CC(C)=COCC1(C)CC2CCC1S2.
What is the InChIKey of 2-methyl-2-(2-methylprop-1-enoxymethyl)-7-thiabicyclo[2.2.1]heptane?
The InChIKey is OTMXFVPAGDPWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20OS/c1-9(2)7-13-8-12(3)6-10-4-5-11(12)14-10/h7,10-11H,4-6,8H2,1-3H3.
What are the key properties of 2-methyl-2-(2-methylprop-1-enoxymethyl)-7-thiabicyclo[2.2.1]heptane?
2-methyl-2-(2-methylprop-1-enoxymethyl)-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-methyl-2-(2-methylprop-1-enoxymethyl)-7-thiabicyclo[2.2.1]heptane is sourced from PubChem (CID 176603640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).