2-(2-methylprop-1-enoxymethyl)thiocane

C12H22OS — CID 176603966

IUPAC2-(2-methylprop-1-enoxymethyl)thiocane
SMILESCC(C)=COCC1CCCCCCS1
InChIInChI=1S/C12H22OS/c1-11(2)9-13-10-12-7-5-3-4-6-8-14-12/h9,12H,3-8,10H2,1-2H3
InChIKeyJCHFYMQJVKTASE-UHFFFAOYSA-N
MW214.37 g/mol
LogP3.99
Rot. Bonds3

About 2-(2-methylprop-1-enoxymethyl)thiocane

2-(2-methylprop-1-enoxymethyl)thiocane (PubChem CID 176603966) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is 2-(2-methylprop-1-enoxymethyl)thiocane.

Molecular Properties

Compound Name2-(2-methylprop-1-enoxymethyl)thiocane
PubChem CID176603966
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Name2-(2-methylprop-1-enoxymethyl)thiocane
SMILESCC(C)=COCC1CCCCCCS1
InChIInChI=1S/C12H22OS/c1-11(2)9-13-10-12-7-5-3-4-6-8-14-12/h9,12H,3-8,10H2,1-2H3
InChIKeyJCHFYMQJVKTASE-UHFFFAOYSA-N
XLogP3.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
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-(2-methylprop-1-enoxymethyl)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

2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiocane
CID 176603030
2-[3-(2-Methylprop-1-enoxy)propyl]thiane
CID 176603200
2-[3-(Cyclohexylidenemethoxy)propyl]thiocane
CID 176603242
2-(2-Methylprop-1-enoxymethyl)thiocane 1,1-dioxide
CID 176603393
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-[3-(2-Methylprop-1-enoxy)propyl]thiolane
CID 176603435
2-Methyl-2-(2-methylprop-1-enoxymethyl)thiocane 1-oxide
CID 176603544
2-[3-[(E)-prop-1-enoxy]propyl]thiocane
CID 176603688
2-(2-Methylprop-1-enoxymethyl)thiocane 1-oxide
CID 176603735
3-Methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thiocane
CID 176603889

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-1-enoxymethyl)thiocane?
The IUPAC name of 2-(2-methylprop-1-enoxymethyl)thiocane (CID 176603966) is 2-(2-methylprop-1-enoxymethyl)thiocane.
What is the SMILES notation for 2-(2-methylprop-1-enoxymethyl)thiocane?
The canonical SMILES for 2-(2-methylprop-1-enoxymethyl)thiocane is CC(C)=COCC1CCCCCCS1.
What is the InChIKey of 2-(2-methylprop-1-enoxymethyl)thiocane?
The InChIKey is JCHFYMQJVKTASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22OS/c1-11(2)9-13-10-12-7-5-3-4-6-8-14-12/h9,12H,3-8,10H2,1-2H3.
What are the key properties of 2-(2-methylprop-1-enoxymethyl)thiocane?
2-(2-methylprop-1-enoxymethyl)thiocane has a molecular weight of 214.37 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-1-enoxymethyl)thiocane is sourced from PubChem (CID 176603966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).