4-[1-(2-methylprop-1-enoxy)ethyl]thiocane

C13H24OS — CID 176603829

IUPAC4-[1-(2-methylprop-1-enoxy)ethyl]thiocane
SMILESCC(C)=COC(C)C1CCCCSCC1
InChIInChI=1S/C13H24OS/c1-11(2)10-14-12(3)13-6-4-5-8-15-9-7-13/h10,12-13H,4-9H2,1-3H3
InChIKeyIPFWZMJXWGEDEA-UHFFFAOYSA-N
MW228.40 g/mol
LogP4.24
Rot. Bonds3

About 4-[1-(2-methylprop-1-enoxy)ethyl]thiocane

4-[1-(2-methylprop-1-enoxy)ethyl]thiocane (PubChem CID 176603829) has the molecular formula C13H24OS and a molecular weight of 228.40 g/mol. Its IUPAC name is 4-[1-(2-methylprop-1-enoxy)ethyl]thiocane.

Molecular Properties

Compound Name4-[1-(2-methylprop-1-enoxy)ethyl]thiocane
PubChem CID176603829
Molecular FormulaC13H24OS
Molecular Weight228.40 g/mol
Exact Mass228.15
IUPAC Name4-[1-(2-methylprop-1-enoxy)ethyl]thiocane
SMILESCC(C)=COC(C)C1CCCCSCC1
InChIInChI=1S/C13H24OS/c1-11(2)10-14-12(3)13-6-4-5-8-15-9-7-13/h10,12-13H,4-9H2,1-3H3
InChIKeyIPFWZMJXWGEDEA-UHFFFAOYSA-N
XLogP4.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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'}

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Related Compounds

3-[2-(2-Methylprop-1-enoxy)ethyl]thiepane
CID 176603106
3-[2-(2-Methylprop-1-enoxy)ethyl]thiane
CID 176603227
2-Ethyl-2-(2-methylprop-1-enoxymethyl)thiocane
CID 176603412
3-[3-(2-Methylprop-1-enoxy)propyl]thiane
CID 176603683
4-[3-(2-Methylprop-1-enoxy)propyl]thiane
CID 176603750
4-(1-Ethenoxyethyl)thiocane
CID 176603791
3-[1-(2-Methylprop-1-enoxy)ethyl]thiepane
CID 176603822
4-[1-(2-Methylprop-1-enoxy)ethyl]thiocane 1,1-dioxide
CID 176603979
3-[2-(2-Methylprop-1-enoxy)ethyl]thiocane
CID 176604093
3-[1-[(E)-prop-1-enoxy]ethyl]thiepane
CID 176604186
4-[1-(Cyclohexylidenemethoxy)ethyl]thiocane
CID 176604206
2-Ethyl-2-(2-methylprop-1-enoxymethyl)thiane
CID 176604391

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-methylprop-1-enoxy)ethyl]thiocane?
The IUPAC name of 4-[1-(2-methylprop-1-enoxy)ethyl]thiocane (CID 176603829) is 4-[1-(2-methylprop-1-enoxy)ethyl]thiocane.
What is the SMILES notation for 4-[1-(2-methylprop-1-enoxy)ethyl]thiocane?
The canonical SMILES for 4-[1-(2-methylprop-1-enoxy)ethyl]thiocane is CC(C)=COC(C)C1CCCCSCC1.
What is the InChIKey of 4-[1-(2-methylprop-1-enoxy)ethyl]thiocane?
The InChIKey is IPFWZMJXWGEDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24OS/c1-11(2)10-14-12(3)13-6-4-5-8-15-9-7-13/h10,12-13H,4-9H2,1-3H3.
What are the key properties of 4-[1-(2-methylprop-1-enoxy)ethyl]thiocane?
4-[1-(2-methylprop-1-enoxy)ethyl]thiocane has a molecular weight of 228.40 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-methylprop-1-enoxy)ethyl]thiocane is sourced from PubChem (CID 176603829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).