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

C14H26O3S — CID 176604243

IUPAC4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]thiepane 1,1-dioxide
SMILESC/C=C/OCCCC1(CC)CCCS(=O)(=O)CC1
InChIInChI=1S/C14H26O3S/c1-3-10-17-11-5-7-14(4-2)8-6-12-18(15,16)13-9-14/h3,10H,4-9,11-13H2,1-2H3/b10-3+
InChIKeyZJHYAZUSZNVKBY-XCVCLJGOSA-N
MW274.43 g/mol
LogP3.31
Rot. Bonds6

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

4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]thiepane 1,1-dioxide (PubChem CID 176604243) has the molecular formula C14H26O3S and a molecular weight of 274.43 g/mol. Its IUPAC name is 4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]thiepane 1,1-dioxide.

Molecular Properties

Compound Name4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]thiepane 1,1-dioxide
PubChem CID176604243
Molecular FormulaC14H26O3S
Molecular Weight274.43 g/mol
Exact Mass274.16
IUPAC Name4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]thiepane 1,1-dioxide
SMILESC/C=C/OCCCC1(CC)CCCS(=O)(=O)CC1
InChIInChI=1S/C14H26O3S/c1-3-10-17-11-5-7-14(4-2)8-6-12-18(15,16)13-9-14/h3,10H,4-9,11-13H2,1-2H3/b10-3+
InChIKeyZJHYAZUSZNVKBY-XCVCLJGOSA-N
XLogP3.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 53.31
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-(2-Ethenoxyethyl)-2-methylthiepane 1,1-dioxide
CID 176603019
3-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide
CID 176603078
3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thiocane 1,1-dioxide
CID 176603201
3-(Ethenoxymethyl)-3-ethylthiepane 1-oxide
CID 176603212
3-Ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiane 1,1-dioxide
CID 176603293
2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiolane 1-oxide
CID 176603365
2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiane 1,1-dioxide
CID 176603372
3-Methyl-3-(2-methylprop-1-enoxymethyl)thiepane 1-oxide
CID 176603423
4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide
CID 176603454
3-[3-[(E)-prop-1-enoxy]propyl]thiepane 1-oxide
CID 176603468

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]thiepane 1,1-dioxide?
The IUPAC name of 4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]thiepane 1,1-dioxide (CID 176604243) is 4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]thiepane 1,1-dioxide.
What is the SMILES notation for 4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]thiepane 1,1-dioxide?
The canonical SMILES for 4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]thiepane 1,1-dioxide is C/C=C/OCCCC1(CC)CCCS(=O)(=O)CC1.
What is the InChIKey of 4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]thiepane 1,1-dioxide?
The InChIKey is ZJHYAZUSZNVKBY-XCVCLJGOSA-N. The full InChI is InChI=1S/C14H26O3S/c1-3-10-17-11-5-7-14(4-2)8-6-12-18(15,16)13-9-14/h3,10H,4-9,11-13H2,1-2H3/b10-3+.
What are the key properties of 4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]thiepane 1,1-dioxide?
4-ethyl-4-[3-[(E)-prop-1-enoxy]propyl]thiepane 1,1-dioxide has a molecular weight of 274.43 g/mol, XLogP of 3.31, 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]thiepane 1,1-dioxide is sourced from PubChem (CID 176604243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).