3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide

C13H24O3S — CID 176602912

IUPAC3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide
SMILESC/C=C/OCCCC1(CC)CCCS(=O)(=O)C1
InChIInChI=1S/C13H24O3S/c1-3-9-16-10-5-7-13(4-2)8-6-11-17(14,15)12-13/h3,9H,4-8,10-12H2,1-2H3/b9-3+
InChIKeyAJXMCLNHZVSVHC-YCRREMRBSA-N
MW260.40 g/mol
LogP2.92
Rot. Bonds6

About 3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide

3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide (PubChem CID 176602912) has the molecular formula C13H24O3S and a molecular weight of 260.40 g/mol. Its IUPAC name is 3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide
PubChem CID176602912
Molecular FormulaC13H24O3S
Molecular Weight260.40 g/mol
Exact Mass260.14
IUPAC Name3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide
SMILESC/C=C/OCCCC1(CC)CCCS(=O)(=O)C1
InChIInChI=1S/C13H24O3S/c1-3-9-16-10-5-7-13(4-2)8-6-11-17(14,15)12-13/h3,9H,4-8,10-12H2,1-2H3/b9-3+
InChIKeyAJXMCLNHZVSVHC-YCRREMRBSA-N
XLogP2.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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-(2-methylprop-1-enoxy)propyl]thiolane 1,1-dioxide
CID 176603418
3-[3-(cyclohexylidenemethoxy)propyl]-3-ethylthiolane 1,1-dioxide
CID 176603077
2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]oxocane
CID 176603091
3-[3-(cyclohexylidenemethoxy)propyl]-3-ethylthietane 1,1-dioxide
CID 176604138
1-[(Z)-prop-1-enoxy]-4-[(E)-prop-1-enoxy]butane
CID 131862355
2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiane 1,1-dioxide
CID 176603372
1,10-bis(prop-1-enoxy)decane
CID 54271291
3-ethyl-1,1-dioxothian-3-ol
CID 83683380
N-[[3-(3-methoxypropyl)-1,1-dioxothiolan-3-yl]methyl]propan-1-amine
CID 55106738
2-[3-(cyclohexylidenemethoxy)propyl]-2-ethylthiolane 1,1-dioxide
CID 176604653
4-(3-ethenoxypropyl)-4-ethylthiane 1-oxide
CID 176603733
1-prop-1-enoxydecane
CID 54116737

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide?
The IUPAC name of 3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide (CID 176602912) is 3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide.
What is the SMILES notation for 3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide?
The canonical SMILES for 3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide is C/C=C/OCCCC1(CC)CCCS(=O)(=O)C1.
What is the InChIKey of 3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide?
The InChIKey is AJXMCLNHZVSVHC-YCRREMRBSA-N. The full InChI is InChI=1S/C13H24O3S/c1-3-9-16-10-5-7-13(4-2)8-6-11-17(14,15)12-13/h3,9H,4-8,10-12H2,1-2H3/b9-3+.
What are the key properties of 3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide?
3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide has a molecular weight of 260.40 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide is sourced from PubChem (CID 176602912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).