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

C13H24OS — CID 176604093

IUPAC3-[2-(2-methylprop-1-enoxy)ethyl]thiocane
SMILESCC(C)=COCCC1CCCCCSC1
InChIInChI=1S/C13H24OS/c1-12(2)10-14-8-7-13-6-4-3-5-9-15-11-13/h10,13H,3-9,11H2,1-2H3
InChIKeyWCYUAZVAYCQORB-UHFFFAOYSA-N
MW228.40 g/mol
LogP4.24
Rot. Bonds4

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

3-[2-(2-methylprop-1-enoxy)ethyl]thiocane (PubChem CID 176604093) has the molecular formula C13H24OS and a molecular weight of 228.40 g/mol. Its IUPAC name is 3-[2-(2-methylprop-1-enoxy)ethyl]thiocane.

Molecular Properties

Compound Name3-[2-(2-methylprop-1-enoxy)ethyl]thiocane
PubChem CID176604093
Molecular FormulaC13H24OS
Molecular Weight228.40 g/mol
Exact Mass228.15
IUPAC Name3-[2-(2-methylprop-1-enoxy)ethyl]thiocane
SMILESCC(C)=COCCC1CCCCCSC1
InChIInChI=1S/C13H24OS/c1-12(2)10-14-8-7-13-6-4-3-5-9-15-11-13/h10,13H,3-9,11H2,1-2H3
InChIKeyWCYUAZVAYCQORB-UHFFFAOYSA-N
XLogP4.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 54.24
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-[3-[(E)-prop-1-enoxy]propyl]thiocane
CID 176603030
3-[2-(2-Methylprop-1-enoxy)ethyl]thiepane
CID 176603106
2-Ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1-oxide
CID 176603128
3-[2-(Cyclohexylidenemethoxy)ethyl]thiocane
CID 176603152
2-[3-(Cyclohexylidenemethoxy)propyl]-2-ethylthiocane
CID 176603164
2-(Cyclohexylidenemethoxymethyl)-2-ethylthiocane
CID 176603205
3-[2-(2-Methylprop-1-enoxy)ethyl]thiocane 1,1-dioxide
CID 176603320
2-Methyl-2-(2-methylprop-1-enoxymethyl)thiocane 1,1-dioxide
CID 176603388
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-(Cyclohexylidenemethoxymethyl)-2-methylthiocane
CID 176603540

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylprop-1-enoxy)ethyl]thiocane?
The IUPAC name of 3-[2-(2-methylprop-1-enoxy)ethyl]thiocane (CID 176604093) is 3-[2-(2-methylprop-1-enoxy)ethyl]thiocane.
What is the SMILES notation for 3-[2-(2-methylprop-1-enoxy)ethyl]thiocane?
The canonical SMILES for 3-[2-(2-methylprop-1-enoxy)ethyl]thiocane is CC(C)=COCCC1CCCCCSC1.
What is the InChIKey of 3-[2-(2-methylprop-1-enoxy)ethyl]thiocane?
The InChIKey is WCYUAZVAYCQORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24OS/c1-12(2)10-14-8-7-13-6-4-3-5-9-15-11-13/h10,13H,3-9,11H2,1-2H3.
What are the key properties of 3-[2-(2-methylprop-1-enoxy)ethyl]thiocane?
3-[2-(2-methylprop-1-enoxy)ethyl]thiocane has a molecular weight of 228.40 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylprop-1-enoxy)ethyl]thiocane is sourced from PubChem (CID 176604093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).