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

C12H22O3S — CID 176603393

IUPAC2-(2-methylprop-1-enoxymethyl)thiocane 1,1-dioxide
SMILESCC(C)=COCC1CCCCCCS1(=O)=O
InChIInChI=1S/C12H22O3S/c1-11(2)9-15-10-12-7-5-3-4-6-8-16(12,13)14/h9,12H,3-8,10H2,1-2H3
InChIKeyQUEUYFRAMGDPRM-UHFFFAOYSA-N
MW246.37 g/mol
LogP2.67
Rot. Bonds3

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

2-(2-methylprop-1-enoxymethyl)thiocane 1,1-dioxide (PubChem CID 176603393) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is 2-(2-methylprop-1-enoxymethyl)thiocane 1,1-dioxide.

Molecular Properties

Compound Name2-(2-methylprop-1-enoxymethyl)thiocane 1,1-dioxide
PubChem CID176603393
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name2-(2-methylprop-1-enoxymethyl)thiocane 1,1-dioxide
SMILESCC(C)=COCC1CCCCCCS1(=O)=O
InChIInChI=1S/C12H22O3S/c1-11(2)9-15-10-12-7-5-3-4-6-8-16(12,13)14/h9,12H,3-8,10H2,1-2H3
InChIKeyQUEUYFRAMGDPRM-UHFFFAOYSA-N
XLogP2.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.67
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-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiocane 1,1-dioxide
CID 176602991
2-Ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1-oxide
CID 176603128
2-[3-(2-Methylprop-1-enoxy)propyl]thiolane 1-oxide
CID 176603268
3-[2-(2-Methylprop-1-enoxy)ethyl]thiocane 1,1-dioxide
CID 176603320
2-(Cyclohexylidenemethoxymethyl)thiocane 1-oxide
CID 176603347
2-(2-Methylprop-1-enoxymethyl)thiepane 1-oxide
CID 176603381
2-Methyl-2-(2-methylprop-1-enoxymethyl)thiocane 1,1-dioxide
CID 176603388
2-[3-(2-Methylprop-1-enoxy)propyl]thiocane
CID 176603409
2-Methyl-2-(2-methylprop-1-enoxymethyl)thiocane 1-oxide
CID 176603544
2-(Cyclopentylidenemethoxymethyl)thiocane 1,1-dioxide
CID 176603597
2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiocane 1,1-dioxide
CID 176603630

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-1-enoxymethyl)thiocane 1,1-dioxide?
The IUPAC name of 2-(2-methylprop-1-enoxymethyl)thiocane 1,1-dioxide (CID 176603393) is 2-(2-methylprop-1-enoxymethyl)thiocane 1,1-dioxide.
What is the SMILES notation for 2-(2-methylprop-1-enoxymethyl)thiocane 1,1-dioxide?
The canonical SMILES for 2-(2-methylprop-1-enoxymethyl)thiocane 1,1-dioxide is CC(C)=COCC1CCCCCCS1(=O)=O.
What is the InChIKey of 2-(2-methylprop-1-enoxymethyl)thiocane 1,1-dioxide?
The InChIKey is QUEUYFRAMGDPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-11(2)9-15-10-12-7-5-3-4-6-8-16(12,13)14/h9,12H,3-8,10H2,1-2H3.
What are the key properties of 2-(2-methylprop-1-enoxymethyl)thiocane 1,1-dioxide?
2-(2-methylprop-1-enoxymethyl)thiocane 1,1-dioxide has a molecular weight of 246.37 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-1-enoxymethyl)thiocane 1,1-dioxide is sourced from PubChem (CID 176603393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).