3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiocane 1,1-dioxide

C13H24O3S — CID 176603201

IUPAC3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiocane 1,1-dioxide
SMILESC/C=C/OCCC1(C)CCCCCS(=O)(=O)C1
InChIInChI=1S/C13H24O3S/c1-3-9-16-10-8-13(2)7-5-4-6-11-17(14,15)12-13/h3,9H,4-8,10-12H2,1-2H3/b9-3+
InChIKeyPSZPPTWEXIWFNY-YCRREMRBSA-N
MW260.40 g/mol
LogP2.92
Rot. Bonds4

About 3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiocane 1,1-dioxide

3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiocane 1,1-dioxide (PubChem CID 176603201) has the molecular formula C13H24O3S and a molecular weight of 260.40 g/mol. Its IUPAC name is 3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiocane 1,1-dioxide.

Molecular Properties

Compound Name3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiocane 1,1-dioxide
PubChem CID176603201
Molecular FormulaC13H24O3S
Molecular Weight260.40 g/mol
Exact Mass260.14
IUPAC Name3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiocane 1,1-dioxide
SMILESC/C=C/OCCC1(C)CCCCCS(=O)(=O)C1
InChIInChI=1S/C13H24O3S/c1-3-9-16-10-8-13(2)7-5-4-6-11-17(14,15)12-13/h3,9H,4-8,10-12H2,1-2H3/b9-3+
InChIKeyPSZPPTWEXIWFNY-YCRREMRBSA-N
XLogP2.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide
CID 176602912
2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiocane 1,1-dioxide
CID 176602991
2-(Ethenoxymethyl)-2-ethylthiocane 1-oxide
CID 176603011
2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiocane
CID 176603030
3-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide
CID 176603078
2-Ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiocane 1-oxide
CID 176603128
3-Ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiane 1,1-dioxide
CID 176603293
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
4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide
CID 176603454
2-Methyl-2-(2-methylprop-1-enoxymethyl)thiocane 1-oxide
CID 176603544
2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiocane 1,1-dioxide
CID 176603630

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiocane 1,1-dioxide?
The IUPAC name of 3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiocane 1,1-dioxide (CID 176603201) is 3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiocane 1,1-dioxide.
What is the SMILES notation for 3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiocane 1,1-dioxide?
The canonical SMILES for 3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiocane 1,1-dioxide is C/C=C/OCCC1(C)CCCCCS(=O)(=O)C1.
What is the InChIKey of 3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiocane 1,1-dioxide?
The InChIKey is PSZPPTWEXIWFNY-YCRREMRBSA-N. The full InChI is InChI=1S/C13H24O3S/c1-3-9-16-10-8-13(2)7-5-4-6-11-17(14,15)12-13/h3,9H,4-8,10-12H2,1-2H3/b9-3+.
What are the key properties of 3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiocane 1,1-dioxide?
3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiocane 1,1-dioxide has a molecular weight of 260.40 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiocane 1,1-dioxide is sourced from PubChem (CID 176603201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).