3-methyl-3-[[(E)-prop-1-enoxy]methyl]thiolane 1-oxide

C9H16O2S — CID 176603361

IUPAC3-methyl-3-[[(E)-prop-1-enoxy]methyl]thiolane 1-oxide
SMILESC/C=C/OCC1(C)CCS(=O)C1
InChIInChI=1S/C9H16O2S/c1-3-5-11-7-9(2)4-6-12(10)8-9/h3,5H,4,6-8H2,1-2H3/b5-3+
InChIKeyRXAALNJLSAFCHU-HWKANZROSA-N
MW188.29 g/mol
LogP1.70
Rot. Bonds3

About 3-methyl-3-[[(E)-prop-1-enoxy]methyl]thiolane 1-oxide

3-methyl-3-[[(E)-prop-1-enoxy]methyl]thiolane 1-oxide (PubChem CID 176603361) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 3-methyl-3-[[(E)-prop-1-enoxy]methyl]thiolane 1-oxide.

Molecular Properties

Compound Name3-methyl-3-[[(E)-prop-1-enoxy]methyl]thiolane 1-oxide
PubChem CID176603361
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name3-methyl-3-[[(E)-prop-1-enoxy]methyl]thiolane 1-oxide
SMILESC/C=C/OCC1(C)CCS(=O)C1
InChIInChI=1S/C9H16O2S/c1-3-5-11-7-9(2)4-6-12(10)8-9/h3,5H,4,6-8H2,1-2H3/b5-3+
InChIKeyRXAALNJLSAFCHU-HWKANZROSA-N
XLogP1.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 51.70
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-[(E)-prop-1-enoxy]ethyl]thietane 1-oxide
CID 176602917
3-methyl-3-[2-[(E)-prop-1-enoxy]ethyl]thietane 1,1-dioxide
CID 176602929
2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,4-dioxide
CID 176602977
2-ethyl-2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,4-dioxide
CID 176603044
2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiolane 1,1-dioxide
CID 176603136
3-[[(E)-prop-1-enoxy]methyl]thiolane 1-oxide
CID 176603249
3-(2-Methylprop-1-enoxymethyl)thiolane 1-oxide
CID 176603330
3-Ethyl-3-(2-methylprop-1-enoxymethyl)thiolane 1,1-dioxide
CID 176603357
3-Methyl-3-[2-(2-methylprop-1-enoxy)ethyl]thiolane 1-oxide
CID 176603404
3-(Ethenoxymethyl)-3-methylthiolane 1,1-dioxide
CID 176603416
3-ethyl-3-[[(E)-prop-1-enoxy]methyl]thiolane
CID 176603474
3-Methyl-3-(2-methylprop-1-enoxymethyl)thiolane 1-oxide
CID 176603504

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[[(E)-prop-1-enoxy]methyl]thiolane 1-oxide?
The IUPAC name of 3-methyl-3-[[(E)-prop-1-enoxy]methyl]thiolane 1-oxide (CID 176603361) is 3-methyl-3-[[(E)-prop-1-enoxy]methyl]thiolane 1-oxide.
What is the SMILES notation for 3-methyl-3-[[(E)-prop-1-enoxy]methyl]thiolane 1-oxide?
The canonical SMILES for 3-methyl-3-[[(E)-prop-1-enoxy]methyl]thiolane 1-oxide is C/C=C/OCC1(C)CCS(=O)C1.
What is the InChIKey of 3-methyl-3-[[(E)-prop-1-enoxy]methyl]thiolane 1-oxide?
The InChIKey is RXAALNJLSAFCHU-HWKANZROSA-N. The full InChI is InChI=1S/C9H16O2S/c1-3-5-11-7-9(2)4-6-12(10)8-9/h3,5H,4,6-8H2,1-2H3/b5-3+.
What are the key properties of 3-methyl-3-[[(E)-prop-1-enoxy]methyl]thiolane 1-oxide?
3-methyl-3-[[(E)-prop-1-enoxy]methyl]thiolane 1-oxide has a molecular weight of 188.29 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[[(E)-prop-1-enoxy]methyl]thiolane 1-oxide is sourced from PubChem (CID 176603361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).