2-[[(E)-prop-1-enoxy]methyl]thiocane 1,1-dioxide

C11H20O3S — CID 176604426

IUPAC2-[[(E)-prop-1-enoxy]methyl]thiocane 1,1-dioxide
SMILESC/C=C/OCC1CCCCCCS1(=O)=O
InChIInChI=1S/C11H20O3S/c1-2-8-14-10-11-7-5-3-4-6-9-15(11,12)13/h2,8,11H,3-7,9-10H2,1H3/b8-2+
InChIKeyXXMMNHMJVATXBK-KRXBUXKQSA-N
MW232.34 g/mol
LogP2.28
Rot. Bonds3

About 2-[[(E)-prop-1-enoxy]methyl]thiocane 1,1-dioxide

2-[[(E)-prop-1-enoxy]methyl]thiocane 1,1-dioxide (PubChem CID 176604426) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is 2-[[(E)-prop-1-enoxy]methyl]thiocane 1,1-dioxide.

Molecular Properties

Compound Name2-[[(E)-prop-1-enoxy]methyl]thiocane 1,1-dioxide
PubChem CID176604426
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Name2-[[(E)-prop-1-enoxy]methyl]thiocane 1,1-dioxide
SMILESC/C=C/OCC1CCCCCCS1(=O)=O
InChIInChI=1S/C11H20O3S/c1-2-8-14-10-11-7-5-3-4-6-9-15(11,12)13/h2,8,11H,3-7,9-10H2,1H3/b8-2+
InChIKeyXXMMNHMJVATXBK-KRXBUXKQSA-N
XLogP2.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 52.28
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-[(E)-prop-1-enoxy]propyl]thiocane 1,1-dioxide
CID 176602991
2-(Ethenoxymethyl)thiocane 1-oxide
CID 176603086
2-[[(E)-prop-1-enoxy]methyl]thiane 1,1-dioxide
CID 176603109
3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiocane 1,1-dioxide
CID 176603201
2-[3-[(E)-prop-1-enoxy]propyl]thiane 1-oxide
CID 176603270
2-Methyl-2-(2-methylprop-1-enoxymethyl)thiocane 1,1-dioxide
CID 176603388
2-(2-Methylprop-1-enoxymethyl)thiocane 1,1-dioxide
CID 176603393
2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiocane 1,1-dioxide
CID 176603630
2-(3-Ethenoxypropyl)thiocane 1-oxide
CID 176603657
2-[3-[(E)-prop-1-enoxy]propyl]thiocane 1-oxide
CID 176603674
2-[3-[(E)-prop-1-enoxy]propyl]thiocane
CID 176603688
2-(2-Methylprop-1-enoxymethyl)thiocane 1-oxide
CID 176603735

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-prop-1-enoxy]methyl]thiocane 1,1-dioxide?
The IUPAC name of 2-[[(E)-prop-1-enoxy]methyl]thiocane 1,1-dioxide (CID 176604426) is 2-[[(E)-prop-1-enoxy]methyl]thiocane 1,1-dioxide.
What is the SMILES notation for 2-[[(E)-prop-1-enoxy]methyl]thiocane 1,1-dioxide?
The canonical SMILES for 2-[[(E)-prop-1-enoxy]methyl]thiocane 1,1-dioxide is C/C=C/OCC1CCCCCCS1(=O)=O.
What is the InChIKey of 2-[[(E)-prop-1-enoxy]methyl]thiocane 1,1-dioxide?
The InChIKey is XXMMNHMJVATXBK-KRXBUXKQSA-N. The full InChI is InChI=1S/C11H20O3S/c1-2-8-14-10-11-7-5-3-4-6-9-15(11,12)13/h2,8,11H,3-7,9-10H2,1H3/b8-2+.
What are the key properties of 2-[[(E)-prop-1-enoxy]methyl]thiocane 1,1-dioxide?
2-[[(E)-prop-1-enoxy]methyl]thiocane 1,1-dioxide has a molecular weight of 232.34 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-prop-1-enoxy]methyl]thiocane 1,1-dioxide is sourced from PubChem (CID 176604426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).