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

C11H20OS — CID 176603755

IUPAC3-[2-[(E)-prop-1-enoxy]ethyl]thiepane
SMILESC/C=C/OCCC1CCCCSC1
InChIInChI=1S/C11H20OS/c1-2-7-12-8-6-11-5-3-4-9-13-10-11/h2,7,11H,3-6,8-10H2,1H3/b7-2+
InChIKeyGCUVPXBVMLDWDK-FARCUNLSSA-N
MW200.35 g/mol
LogP3.46
Rot. Bonds4

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

3-[2-[(E)-prop-1-enoxy]ethyl]thiepane (PubChem CID 176603755) has the molecular formula C11H20OS and a molecular weight of 200.35 g/mol. Its IUPAC name is 3-[2-[(E)-prop-1-enoxy]ethyl]thiepane.

Molecular Properties

Compound Name3-[2-[(E)-prop-1-enoxy]ethyl]thiepane
PubChem CID176603755
Molecular FormulaC11H20OS
Molecular Weight200.35 g/mol
Exact Mass200.12
IUPAC Name3-[2-[(E)-prop-1-enoxy]ethyl]thiepane
SMILESC/C=C/OCCC1CCCCSC1
InChIInChI=1S/C11H20OS/c1-2-7-12-8-6-11-5-3-4-9-13-10-11/h2,7,11H,3-6,8-10H2,1H3/b7-2+
InChIKeyGCUVPXBVMLDWDK-FARCUNLSSA-N
XLogP3.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 53.46
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-[(E)-prop-1-enoxy]propyl]thiocane
CID 176603030
3-[2-(2-Methylprop-1-enoxy)ethyl]thiepane
CID 176603106
2-(Ethenoxymethyl)-2-ethylthiepane
CID 176603142
3-[3-(2-Methylprop-1-enoxy)propyl]thiepane 1-oxide
CID 176603209
3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiane
CID 176603358
3-[3-[(E)-prop-1-enoxy]propyl]thiepane 1-oxide
CID 176603468
2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]thiane
CID 176603503
2-(2-Ethenoxyethyl)-2-methylthiepane
CID 176603524
2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiolane
CID 176603535
2-Ethyl-2-(2-methylprop-1-enoxymethyl)thiepane
CID 176603542
2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiepane
CID 176603551
3-[3-(2-Methylprop-1-enoxy)propyl]thiane
CID 176603683

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-prop-1-enoxy]ethyl]thiepane?
The IUPAC name of 3-[2-[(E)-prop-1-enoxy]ethyl]thiepane (CID 176603755) is 3-[2-[(E)-prop-1-enoxy]ethyl]thiepane.
What is the SMILES notation for 3-[2-[(E)-prop-1-enoxy]ethyl]thiepane?
The canonical SMILES for 3-[2-[(E)-prop-1-enoxy]ethyl]thiepane is C/C=C/OCCC1CCCCSC1.
What is the InChIKey of 3-[2-[(E)-prop-1-enoxy]ethyl]thiepane?
The InChIKey is GCUVPXBVMLDWDK-FARCUNLSSA-N. The full InChI is InChI=1S/C11H20OS/c1-2-7-12-8-6-11-5-3-4-9-13-10-11/h2,7,11H,3-6,8-10H2,1H3/b7-2+.
What are the key properties of 3-[2-[(E)-prop-1-enoxy]ethyl]thiepane?
3-[2-[(E)-prop-1-enoxy]ethyl]thiepane has a molecular weight of 200.35 g/mol, XLogP of 3.46, 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 is sourced from PubChem (CID 176603755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).