4-[3-[(E)-prop-1-enoxy]propyl]thiane

C11H20OS — CID 176604730

IUPAC4-[3-[(E)-prop-1-enoxy]propyl]thiane
SMILESC/C=C/OCCCC1CCSCC1
InChIInChI=1S/C11H20OS/c1-2-7-12-8-3-4-11-5-9-13-10-6-11/h2,7,11H,3-6,8-10H2,1H3/b7-2+
InChIKeyOQNZGYCYMCOEMN-FARCUNLSSA-N
MW200.35 g/mol
LogP3.46
Rot. Bonds5

About 4-[3-[(E)-prop-1-enoxy]propyl]thiane

4-[3-[(E)-prop-1-enoxy]propyl]thiane (PubChem CID 176604730) has the molecular formula C11H20OS and a molecular weight of 200.35 g/mol. Its IUPAC name is 4-[3-[(E)-prop-1-enoxy]propyl]thiane.

Molecular Properties

Compound Name4-[3-[(E)-prop-1-enoxy]propyl]thiane
PubChem CID176604730
Molecular FormulaC11H20OS
Molecular Weight200.35 g/mol
Exact Mass200.12
IUPAC Name4-[3-[(E)-prop-1-enoxy]propyl]thiane
SMILESC/C=C/OCCCC1CCSCC1
InChIInChI=1S/C11H20OS/c1-2-7-12-8-3-4-11-5-9-13-10-6-11/h2,7,11H,3-6,8-10H2,1H3/b7-2+
InChIKeyOQNZGYCYMCOEMN-FARCUNLSSA-N
XLogP3.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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

3-Methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thiane
CID 176602919
4-(2-Methylprop-1-enoxymethyl)thiane
CID 176602946
3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiolane
CID 176602987
3-[[(E)-prop-1-enoxy]methyl]thiane
CID 176603022
3-[2-(2-Methylprop-1-enoxy)ethyl]thiane 1-oxide
CID 176603043
4-[2-(2-Methylprop-1-enoxy)ethyl]thiane
CID 176603065
3-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide
CID 176603078
2-(Ethenoxymethyl)-2-ethylthiane
CID 176603135
2-[[(E)-prop-1-enoxy]methyl]thiane
CID 176603141
4-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide
CID 176603206
2-(3-Ethenoxypropyl)-2-ethyl-1,4-dithiane
CID 176603224
3-[2-(2-Methylprop-1-enoxy)ethyl]thiane
CID 176603227

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(E)-prop-1-enoxy]propyl]thiane?
The IUPAC name of 4-[3-[(E)-prop-1-enoxy]propyl]thiane (CID 176604730) is 4-[3-[(E)-prop-1-enoxy]propyl]thiane.
What is the SMILES notation for 4-[3-[(E)-prop-1-enoxy]propyl]thiane?
The canonical SMILES for 4-[3-[(E)-prop-1-enoxy]propyl]thiane is C/C=C/OCCCC1CCSCC1.
What is the InChIKey of 4-[3-[(E)-prop-1-enoxy]propyl]thiane?
The InChIKey is OQNZGYCYMCOEMN-FARCUNLSSA-N. The full InChI is InChI=1S/C11H20OS/c1-2-7-12-8-3-4-11-5-9-13-10-6-11/h2,7,11H,3-6,8-10H2,1H3/b7-2+.
What are the key properties of 4-[3-[(E)-prop-1-enoxy]propyl]thiane?
4-[3-[(E)-prop-1-enoxy]propyl]thiane has a molecular weight of 200.35 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(E)-prop-1-enoxy]propyl]thiane is sourced from PubChem (CID 176604730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).