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

C11H20O2S — CID 176605211

IUPAC3-[1-[(E)-prop-1-enoxy]ethyl]thiepane 1-oxide
SMILESC/C=C/OC(C)C1CCCCS(=O)C1
InChIInChI=1S/C11H20O2S/c1-3-7-13-10(2)11-6-4-5-8-14(12)9-11/h3,7,10-11H,4-6,8-9H2,1-2H3/b7-3+
InChIKeyDWPPQSZUDGVWDO-XVNBXDOJSA-N
MW216.35 g/mol
LogP2.47
Rot. Bonds3

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

3-[1-[(E)-prop-1-enoxy]ethyl]thiepane 1-oxide (PubChem CID 176605211) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is 3-[1-[(E)-prop-1-enoxy]ethyl]thiepane 1-oxide.

Molecular Properties

Compound Name3-[1-[(E)-prop-1-enoxy]ethyl]thiepane 1-oxide
PubChem CID176605211
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Name3-[1-[(E)-prop-1-enoxy]ethyl]thiepane 1-oxide
SMILESC/C=C/OC(C)C1CCCCS(=O)C1
InChIInChI=1S/C11H20O2S/c1-3-7-13-10(2)11-6-4-5-8-14(12)9-11/h3,7,10-11H,4-6,8-9H2,1-2H3/b7-3+
InChIKeyDWPPQSZUDGVWDO-XVNBXDOJSA-N
XLogP2.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

4-[1-[(E)-prop-1-enoxy]ethyl]thiane 1,1-dioxide
CID 176605215
3-[1-[(E)-prop-1-enoxy]ethyl]oxolane
CID 176604277
2-[[(E)-prop-1-enoxy]methyl]thiolane 1-oxide
CID 176604051
[(1R)-1-cyclopropylethyl] formate
CID 143509718
N-[(1S)-1-cyclopentylethyl]-1-oxothian-4-amine
CID 81385845
3-propan-2-ylthietane 1-oxide
CID 118301712
N-[(1R)-1-cyclopentylethyl]-1-oxothian-4-amine
CID 81394951
(1R,3R)-3-bromothiane 1-oxide
CID 99963955
(3S)-3-bromothiane 1-oxide
CID 102249874
2-ethyl-3-(1-prop-1-enoxyethyl)oxirane
CID 151369385
1-methoxyethylcyclooctane
CID 58445596
2-cyclohexyl-4-methylpentan-3-one
CID 14086898

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(E)-prop-1-enoxy]ethyl]thiepane 1-oxide?
The IUPAC name of 3-[1-[(E)-prop-1-enoxy]ethyl]thiepane 1-oxide (CID 176605211) is 3-[1-[(E)-prop-1-enoxy]ethyl]thiepane 1-oxide.
What is the SMILES notation for 3-[1-[(E)-prop-1-enoxy]ethyl]thiepane 1-oxide?
The canonical SMILES for 3-[1-[(E)-prop-1-enoxy]ethyl]thiepane 1-oxide is C/C=C/OC(C)C1CCCCS(=O)C1.
What is the InChIKey of 3-[1-[(E)-prop-1-enoxy]ethyl]thiepane 1-oxide?
The InChIKey is DWPPQSZUDGVWDO-XVNBXDOJSA-N. The full InChI is InChI=1S/C11H20O2S/c1-3-7-13-10(2)11-6-4-5-8-14(12)9-11/h3,7,10-11H,4-6,8-9H2,1-2H3/b7-3+.
What are the key properties of 3-[1-[(E)-prop-1-enoxy]ethyl]thiepane 1-oxide?
3-[1-[(E)-prop-1-enoxy]ethyl]thiepane 1-oxide has a molecular weight of 216.35 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(E)-prop-1-enoxy]ethyl]thiepane 1-oxide is sourced from PubChem (CID 176605211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).