2-methyl-2-(2-methylprop-1-enoxymethyl)thiocane 1,1-dioxide

C13H24O3S — CID 176603388

IUPAC2-methyl-2-(2-methylprop-1-enoxymethyl)thiocane 1,1-dioxide
SMILESCC(C)=COCC1(C)CCCCCCS1(=O)=O
InChIInChI=1S/C13H24O3S/c1-12(2)10-16-11-13(3)8-6-4-5-7-9-17(13,14)15/h10H,4-9,11H2,1-3H3
InChIKeyYQBBXWPSMWUXBJ-UHFFFAOYSA-N
MW260.40 g/mol
LogP3.06
Rot. Bonds3

About 2-methyl-2-(2-methylprop-1-enoxymethyl)thiocane 1,1-dioxide

2-methyl-2-(2-methylprop-1-enoxymethyl)thiocane 1,1-dioxide (PubChem CID 176603388) has the molecular formula C13H24O3S and a molecular weight of 260.40 g/mol. Its IUPAC name is 2-methyl-2-(2-methylprop-1-enoxymethyl)thiocane 1,1-dioxide.

Molecular Properties

Compound Name2-methyl-2-(2-methylprop-1-enoxymethyl)thiocane 1,1-dioxide
PubChem CID176603388
Molecular FormulaC13H24O3S
Molecular Weight260.40 g/mol
Exact Mass260.14
IUPAC Name2-methyl-2-(2-methylprop-1-enoxymethyl)thiocane 1,1-dioxide
SMILESCC(C)=COCC1(C)CCCCCCS1(=O)=O
InChIInChI=1S/C13H24O3S/c1-12(2)10-16-11-13(3)8-6-4-5-7-9-17(13,14)15/h10H,4-9,11H2,1-3H3
InChIKeyYQBBXWPSMWUXBJ-UHFFFAOYSA-N
XLogP3.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-Ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiolane 1,1-dioxide
CID 176602909
2-Methyl-2-[2-(2-methylprop-1-enoxy)ethyl]thiepane 1-oxide
CID 176602985
2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiocane 1,1-dioxide
CID 176602991
2-(Ethenoxymethyl)-2-ethylthiocane 1-oxide
CID 176603011
3-[2-(Cyclohexylidenemethoxy)ethyl]thiocane 1,1-dioxide
CID 176603094
2-Ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1-oxide
CID 176603128
2-(Ethenoxymethyl)-2-methylthiocane 1-oxide
CID 176603149
2-(Cyclohexylidenemethoxymethyl)-2-methylthiocane 1,1-dioxide
CID 176603181
3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiocane 1,1-dioxide
CID 176603201
3-[2-(2-Methylprop-1-enoxy)ethyl]thiocane 1,1-dioxide
CID 176603320
2-(Cyclohexylidenemethoxymethyl)-2-methylthiocane 1-oxide
CID 176603360
2-(2-Methylprop-1-enoxymethyl)thiocane 1,1-dioxide
CID 176603393

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2-methylprop-1-enoxymethyl)thiocane 1,1-dioxide?
The IUPAC name of 2-methyl-2-(2-methylprop-1-enoxymethyl)thiocane 1,1-dioxide (CID 176603388) is 2-methyl-2-(2-methylprop-1-enoxymethyl)thiocane 1,1-dioxide.
What is the SMILES notation for 2-methyl-2-(2-methylprop-1-enoxymethyl)thiocane 1,1-dioxide?
The canonical SMILES for 2-methyl-2-(2-methylprop-1-enoxymethyl)thiocane 1,1-dioxide is CC(C)=COCC1(C)CCCCCCS1(=O)=O.
What is the InChIKey of 2-methyl-2-(2-methylprop-1-enoxymethyl)thiocane 1,1-dioxide?
The InChIKey is YQBBXWPSMWUXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3S/c1-12(2)10-16-11-13(3)8-6-4-5-7-9-17(13,14)15/h10H,4-9,11H2,1-3H3.
What are the key properties of 2-methyl-2-(2-methylprop-1-enoxymethyl)thiocane 1,1-dioxide?
2-methyl-2-(2-methylprop-1-enoxymethyl)thiocane 1,1-dioxide has a molecular weight of 260.40 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2-methylprop-1-enoxymethyl)thiocane 1,1-dioxide is sourced from PubChem (CID 176603388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).