2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiane

C11H20OS — CID 176604866

IUPAC2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiane
SMILESC/C=C/OCC1(CC)CCCCS1
InChIInChI=1S/C11H20OS/c1-3-8-12-10-11(4-2)7-5-6-9-13-11/h3,8H,4-7,9-10H2,1-2H3/b8-3+
InChIKeyBYBUVNIWSRHZIH-FPYGCLRLSA-N
MW200.35 g/mol
LogP3.60
Rot. Bonds4

About 2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiane

2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiane (PubChem CID 176604866) has the molecular formula C11H20OS and a molecular weight of 200.35 g/mol. Its IUPAC name is 2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiane.

Molecular Properties

Compound Name2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiane
PubChem CID176604866
Molecular FormulaC11H20OS
Molecular Weight200.35 g/mol
Exact Mass200.12
IUPAC Name2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiane
SMILESC/C=C/OCC1(CC)CCCCS1
InChIInChI=1S/C11H20OS/c1-3-8-12-10-11(4-2)7-5-6-9-13-11/h3,8H,4-7,9-10H2,1-2H3/b8-3+
InChIKeyBYBUVNIWSRHZIH-FPYGCLRLSA-N
XLogP3.60
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 ≤ 53.60
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

3-Methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thiane
CID 176602919
3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiolane
CID 176602987
3-[[(E)-prop-1-enoxy]methyl]thiane
CID 176603022
2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]thiocane
CID 176603030
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
2-(3-Ethenoxypropyl)-2-ethyl-1,4-dithiane
CID 176603224
3-[2-(2-Methylprop-1-enoxy)ethyl]thiane
CID 176603227
3-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiane
CID 176603358
2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiane 1,1-dioxide
CID 176603372
2-[1-[(E)-prop-1-enoxy]ethyl]thiane
CID 176603498

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiane?
The IUPAC name of 2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiane (CID 176604866) is 2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiane.
What is the SMILES notation for 2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiane?
The canonical SMILES for 2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiane is C/C=C/OCC1(CC)CCCCS1.
What is the InChIKey of 2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiane?
The InChIKey is BYBUVNIWSRHZIH-FPYGCLRLSA-N. The full InChI is InChI=1S/C11H20OS/c1-3-8-12-10-11(4-2)7-5-6-9-13-11/h3,8H,4-7,9-10H2,1-2H3/b8-3+.
What are the key properties of 2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiane?
2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiane has a molecular weight of 200.35 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiane is sourced from PubChem (CID 176604866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).