3-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thiocane

C14H26OS — CID 176603889

IUPAC3-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thiocane
SMILESCC(C)=COCCC1(C)CCCCCSC1
InChIInChI=1S/C14H26OS/c1-13(2)11-15-9-8-14(3)7-5-4-6-10-16-12-14/h11H,4-10,12H2,1-3H3
InChIKeyWJTHBUXGINBIER-UHFFFAOYSA-N
MW242.43 g/mol
LogP4.63
Rot. Bonds4

About 3-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thiocane

3-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thiocane (PubChem CID 176603889) has the molecular formula C14H26OS and a molecular weight of 242.43 g/mol. Its IUPAC name is 3-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thiocane.

Molecular Properties

Compound Name3-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thiocane
PubChem CID176603889
Molecular FormulaC14H26OS
Molecular Weight242.43 g/mol
Exact Mass242.17
IUPAC Name3-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thiocane
SMILESCC(C)=COCCC1(C)CCCCCSC1
InChIInChI=1S/C14H26OS/c1-13(2)11-15-9-8-14(3)7-5-4-6-10-16-12-14/h11H,4-10,12H2,1-3H3
InChIKeyWJTHBUXGINBIER-UHFFFAOYSA-N
XLogP4.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.43
LogP ≤ 54.63
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'}

Analyze 3-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thiocane 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

3-[2-(Cyclopentylidenemethoxy)ethyl]-3-methylthiocane
CID 176602953
2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiocane
CID 176603030
2-Ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1-oxide
CID 176603128
2-(Cyclohexylidenemethoxymethyl)-2-ethylthiocane
CID 176603205
3-[2-(Cyclohexylidenemethoxy)ethyl]-3-methylthiocane
CID 176603251
2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiocane
CID 176603401
2-[3-(2-Methylprop-1-enoxy)propyl]thiocane
CID 176603409
2-Ethyl-2-(2-methylprop-1-enoxymethyl)thiocane
CID 176603412
2-Ethyl-2-(2-methylprop-1-enoxymethyl)thiepane
CID 176603542
2-Methyl-2-(2-methylprop-1-enoxymethyl)thiocane 1-oxide
CID 176603544
2-(3-Ethenoxypropyl)-2-ethylthiocane
CID 176603921
2-(2-Methylprop-1-enoxymethyl)thiocane
CID 176603966

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thiocane?
The IUPAC name of 3-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thiocane (CID 176603889) is 3-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thiocane.
What is the SMILES notation for 3-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thiocane?
The canonical SMILES for 3-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thiocane is CC(C)=COCCC1(C)CCCCCSC1.
What is the InChIKey of 3-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thiocane?
The InChIKey is WJTHBUXGINBIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26OS/c1-13(2)11-15-9-8-14(3)7-5-4-6-10-16-12-14/h11H,4-10,12H2,1-3H3.
What are the key properties of 3-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thiocane?
3-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thiocane has a molecular weight of 242.43 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thiocane is sourced from PubChem (CID 176603889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).