4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide

C13H24O3S — CID 176603454

IUPAC4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide
SMILESC/C=C/OCCCC1(CC)CCS(=O)(=O)CC1
InChIInChI=1S/C13H24O3S/c1-3-9-16-10-5-6-13(4-2)7-11-17(14,15)12-8-13/h3,9H,4-8,10-12H2,1-2H3/b9-3+
InChIKeyMPSRWOSKXWIPTL-YCRREMRBSA-N
MW260.40 g/mol
LogP2.92
Rot. Bonds6

About 4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide

4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide (PubChem CID 176603454) has the molecular formula C13H24O3S and a molecular weight of 260.40 g/mol. Its IUPAC name is 4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide
PubChem CID176603454
Molecular FormulaC13H24O3S
Molecular Weight260.40 g/mol
Exact Mass260.14
IUPAC Name4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide
SMILESC/C=C/OCCCC1(CC)CCS(=O)(=O)CC1
InChIInChI=1S/C13H24O3S/c1-3-9-16-10-5-6-13(4-2)7-11-17(14,15)12-8-13/h3,9H,4-8,10-12H2,1-2H3/b9-3+
InChIKeyMPSRWOSKXWIPTL-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-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide
CID 176602912
4-[3-(Cyclohexylidenemethoxy)propyl]-4-ethylthiane 1,1-dioxide
CID 176602974
2-Methyl-2-(2-methylprop-1-enoxymethyl)thiane 1-oxide
CID 176602999
4-Ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiane 1-oxide
CID 176603005
3-[2-(2-Methylprop-1-enoxy)ethyl]thiane 1-oxide
CID 176603043
3-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide
CID 176603078
3-[1-[(E)-prop-1-enoxy]ethyl]thiane 1,1-dioxide
CID 176603083
2-[[(E)-prop-1-enoxy]methyl]thiane 1,1-dioxide
CID 176603109
2-(2-Ethenoxyethyl)-2-methylthiane 1,1-dioxide
CID 176603113
3-[2-(2-Methylprop-1-enoxy)ethyl]thiane 1,1-dioxide
CID 176603119
3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiocane 1,1-dioxide
CID 176603201
4-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide
CID 176603206

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide?
The IUPAC name of 4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide (CID 176603454) is 4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide.
What is the SMILES notation for 4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide?
The canonical SMILES for 4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide is C/C=C/OCCCC1(CC)CCS(=O)(=O)CC1.
What is the InChIKey of 4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide?
The InChIKey is MPSRWOSKXWIPTL-YCRREMRBSA-N. The full InChI is InChI=1S/C13H24O3S/c1-3-9-16-10-5-6-13(4-2)7-11-17(14,15)12-8-13/h3,9H,4-8,10-12H2,1-2H3/b9-3+.
What are the key properties of 4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide?
4-ethyl-4-[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 4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide is sourced from PubChem (CID 176603454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).