3-[2-[(E)-prop-1-enoxy]ethyl]thiepane 1-oxide

C11H20O2S — CID 176603914

IUPAC3-[2-[(E)-prop-1-enoxy]ethyl]thiepane 1-oxide
SMILESC/C=C/OCCC1CCCCS(=O)C1
InChIInChI=1S/C11H20O2S/c1-2-7-13-8-6-11-5-3-4-9-14(12)10-11/h2,7,11H,3-6,8-10H2,1H3/b7-2+
InChIKeyDAHBGQYVLVMRTC-FARCUNLSSA-N
MW216.35 g/mol
LogP2.48
Rot. Bonds4

About 3-[2-[(E)-prop-1-enoxy]ethyl]thiepane 1-oxide

3-[2-[(E)-prop-1-enoxy]ethyl]thiepane 1-oxide (PubChem CID 176603914) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is 3-[2-[(E)-prop-1-enoxy]ethyl]thiepane 1-oxide.

Molecular Properties

Compound Name3-[2-[(E)-prop-1-enoxy]ethyl]thiepane 1-oxide
PubChem CID176603914
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Name3-[2-[(E)-prop-1-enoxy]ethyl]thiepane 1-oxide
SMILESC/C=C/OCCC1CCCCS(=O)C1
InChIInChI=1S/C11H20O2S/c1-2-7-13-8-6-11-5-3-4-9-14(12)10-11/h2,7,11H,3-6,8-10H2,1H3/b7-2+
InChIKeyDAHBGQYVLVMRTC-FARCUNLSSA-N
XLogP2.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 52.48
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-Methyl-2-[2-(2-methylprop-1-enoxy)ethyl]thiepane 1-oxide
CID 176602985
2-Methyl-2-[2-(2-methylprop-1-enoxy)ethyl]thiane 1-oxide
CID 176603004
3-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide
CID 176603078
3-[2-(2-Methylprop-1-enoxy)ethyl]thiepane
CID 176603106
2-(2-Ethenoxyethyl)-2-methylthiepane 1-oxide
CID 176603186
4-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide
CID 176603206
3-[3-(2-Methylprop-1-enoxy)propyl]thiepane 1-oxide
CID 176603209
3-(Ethenoxymethyl)-3-ethylthiepane 1-oxide
CID 176603212
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
2-(2-Methylprop-1-enoxymethyl)thiepane 1-oxide
CID 176603381
2-Ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiolane 1-oxide
CID 176603430

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-prop-1-enoxy]ethyl]thiepane 1-oxide?
The IUPAC name of 3-[2-[(E)-prop-1-enoxy]ethyl]thiepane 1-oxide (CID 176603914) is 3-[2-[(E)-prop-1-enoxy]ethyl]thiepane 1-oxide.
What is the SMILES notation for 3-[2-[(E)-prop-1-enoxy]ethyl]thiepane 1-oxide?
The canonical SMILES for 3-[2-[(E)-prop-1-enoxy]ethyl]thiepane 1-oxide is C/C=C/OCCC1CCCCS(=O)C1.
What is the InChIKey of 3-[2-[(E)-prop-1-enoxy]ethyl]thiepane 1-oxide?
The InChIKey is DAHBGQYVLVMRTC-FARCUNLSSA-N. The full InChI is InChI=1S/C11H20O2S/c1-2-7-13-8-6-11-5-3-4-9-14(12)10-11/h2,7,11H,3-6,8-10H2,1H3/b7-2+.
What are the key properties of 3-[2-[(E)-prop-1-enoxy]ethyl]thiepane 1-oxide?
3-[2-[(E)-prop-1-enoxy]ethyl]thiepane 1-oxide has a molecular weight of 216.35 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-prop-1-enoxy]ethyl]thiepane 1-oxide is sourced from PubChem (CID 176603914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).