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

C10H18O2S — CID 176603665

IUPAC3-[2-[(E)-prop-1-enoxy]ethyl]thiane 1-oxide
SMILESC/C=C/OCCC1CCCS(=O)C1
InChIInChI=1S/C10H18O2S/c1-2-6-12-7-5-10-4-3-8-13(11)9-10/h2,6,10H,3-5,7-9H2,1H3/b6-2+
InChIKeyCQJLINCKUOZDMD-QHHAFSJGSA-N
MW202.32 g/mol
LogP2.09
Rot. Bonds4

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

3-[2-[(E)-prop-1-enoxy]ethyl]thiane 1-oxide (PubChem CID 176603665) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is 3-[2-[(E)-prop-1-enoxy]ethyl]thiane 1-oxide.

Molecular Properties

Compound Name3-[2-[(E)-prop-1-enoxy]ethyl]thiane 1-oxide
PubChem CID176603665
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Name3-[2-[(E)-prop-1-enoxy]ethyl]thiane 1-oxide
SMILESC/C=C/OCCC1CCCS(=O)C1
InChIInChI=1S/C10H18O2S/c1-2-6-12-7-5-10-4-3-8-13(11)9-10/h2,6,10H,3-5,7-9H2,1H3/b6-2+
InChIKeyCQJLINCKUOZDMD-QHHAFSJGSA-N
XLogP2.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.09
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-ethyl-3-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide
CID 176602912
2-Methyl-2-(2-methylprop-1-enoxymethyl)thiane 1-oxide
CID 176602999
2-Methyl-2-[2-(2-methylprop-1-enoxy)ethyl]thiane 1-oxide
CID 176603004
4-Ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiane 1-oxide
CID 176603005
3-[[(E)-prop-1-enoxy]methyl]thiane
CID 176603022
3-[2-(2-Methylprop-1-enoxy)ethyl]thiane 1-oxide
CID 176603043
3-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide
CID 176603078
3-[1-[(E)-prop-1-enoxy]ethyl]thiane 1,1-dioxide
CID 176603083
2-[[(E)-prop-1-enoxy]methyl]thiane 1,1-dioxide
CID 176603109
3-[2-(2-Methylprop-1-enoxy)ethyl]thiane 1,1-dioxide
CID 176603119
4-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide
CID 176603206
3-[2-(2-Methylprop-1-enoxy)ethyl]thiane
CID 176603227

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-prop-1-enoxy]ethyl]thiane 1-oxide?
The IUPAC name of 3-[2-[(E)-prop-1-enoxy]ethyl]thiane 1-oxide (CID 176603665) is 3-[2-[(E)-prop-1-enoxy]ethyl]thiane 1-oxide.
What is the SMILES notation for 3-[2-[(E)-prop-1-enoxy]ethyl]thiane 1-oxide?
The canonical SMILES for 3-[2-[(E)-prop-1-enoxy]ethyl]thiane 1-oxide is C/C=C/OCCC1CCCS(=O)C1.
What is the InChIKey of 3-[2-[(E)-prop-1-enoxy]ethyl]thiane 1-oxide?
The InChIKey is CQJLINCKUOZDMD-QHHAFSJGSA-N. The full InChI is InChI=1S/C10H18O2S/c1-2-6-12-7-5-10-4-3-8-13(11)9-10/h2,6,10H,3-5,7-9H2,1H3/b6-2+.
What are the key properties of 3-[2-[(E)-prop-1-enoxy]ethyl]thiane 1-oxide?
3-[2-[(E)-prop-1-enoxy]ethyl]thiane 1-oxide has a molecular weight of 202.32 g/mol, XLogP of 2.09, 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]thiane 1-oxide is sourced from PubChem (CID 176603665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).