4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiepane 1-oxide

C15H28O2S — CID 176603761

IUPAC4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiepane 1-oxide
SMILESCCC1(CCCOC=C(C)C)CCCS(=O)CC1
InChIInChI=1S/C15H28O2S/c1-4-15(7-5-10-17-13-14(2)3)8-6-11-18(16)12-9-15/h13H,4-12H2,1-3H3
InChIKeyFTGRZINTDWBIJF-UHFFFAOYSA-N
MW272.45 g/mol
LogP4.04
Rot. Bonds6

About 4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiepane 1-oxide

4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiepane 1-oxide (PubChem CID 176603761) has the molecular formula C15H28O2S and a molecular weight of 272.45 g/mol. Its IUPAC name is 4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiepane 1-oxide.

Molecular Properties

Compound Name4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiepane 1-oxide
PubChem CID176603761
Molecular FormulaC15H28O2S
Molecular Weight272.45 g/mol
Exact Mass272.18
IUPAC Name4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiepane 1-oxide
SMILESCCC1(CCCOC=C(C)C)CCCS(=O)CC1
InChIInChI=1S/C15H28O2S/c1-4-15(7-5-10-17-13-14(2)3)8-6-11-18(16)12-9-15/h13H,4-12H2,1-3H3
InChIKeyFTGRZINTDWBIJF-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.45
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-Ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiolane 1,1-dioxide
CID 176602909
2-Methyl-2-[2-(2-methylprop-1-enoxy)ethyl]thiepane 1-oxide
CID 176602985
3-(Cyclohexylidenemethoxymethyl)-3-methylthiepane 1-oxide
CID 176602990
2-Methyl-2-[2-(2-methylprop-1-enoxy)ethyl]thiane 1-oxide
CID 176603004
4-Ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiane 1-oxide
CID 176603005
4-[3-(Cyclohexylidenemethoxy)propyl]-4-ethylthiepane 1,1-dioxide
CID 176603007
3-Ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiolane 1-oxide
CID 176603008
3-[2-(2-Methylprop-1-enoxy)ethyl]thiepane
CID 176603106
3-Methyl-3-(2-methylprop-1-enoxymethyl)thiepane
CID 176603168
3-[3-(2-Methylprop-1-enoxy)propyl]thiepane 1-oxide
CID 176603209
3-(Ethenoxymethyl)-3-ethylthiepane 1-oxide
CID 176603212
3-Ethyl-3-[3-(2-methylprop-1-enoxy)propyl]thiane 1,1-dioxide
CID 176603293

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiepane 1-oxide?
The IUPAC name of 4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiepane 1-oxide (CID 176603761) is 4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiepane 1-oxide.
What is the SMILES notation for 4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiepane 1-oxide?
The canonical SMILES for 4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiepane 1-oxide is CCC1(CCCOC=C(C)C)CCCS(=O)CC1.
What is the InChIKey of 4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiepane 1-oxide?
The InChIKey is FTGRZINTDWBIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2S/c1-4-15(7-5-10-17-13-14(2)3)8-6-11-18(16)12-9-15/h13H,4-12H2,1-3H3.
What are the key properties of 4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiepane 1-oxide?
4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiepane 1-oxide has a molecular weight of 272.45 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiepane 1-oxide is sourced from PubChem (CID 176603761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).