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

C8H14O2S — CID 176604713

IUPAC2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiirane 1-oxide
SMILESC/C=C/OCC1(CC)CS1=O
InChIInChI=1S/C8H14O2S/c1-3-5-10-6-8(4-2)7-11(8)9/h3,5H,4,6-7H2,1-2H3/b5-3+
InChIKeyFLJUGUBWAKRYCT-HWKANZROSA-N
MW174.27 g/mol
LogP1.45
Rot. Bonds4

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

2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiirane 1-oxide (PubChem CID 176604713) has the molecular formula C8H14O2S and a molecular weight of 174.27 g/mol. Its IUPAC name is 2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiirane 1-oxide.

Molecular Properties

Compound Name2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiirane 1-oxide
PubChem CID176604713
Molecular FormulaC8H14O2S
Molecular Weight174.27 g/mol
Exact Mass174.07
IUPAC Name2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiirane 1-oxide
SMILESC/C=C/OCC1(CC)CS1=O
InChIInChI=1S/C8H14O2S/c1-3-5-10-6-8(4-2)7-11(8)9/h3,5H,4,6-7H2,1-2H3/b5-3+
InChIKeyFLJUGUBWAKRYCT-HWKANZROSA-N
XLogP1.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.27
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[[(E)-prop-1-enoxy]methyl]thiirane 1-oxide
CID 176602966
2-[3-[(E)-prop-1-enoxy]propyl]thiirane 1,1-dioxide
CID 176602968
2-[2-(2-Methylprop-1-enoxy)ethyl]thiirane 1,1-dioxide
CID 176603229
3-[[(E)-prop-1-enoxy]methyl]thiolane 1-oxide
CID 176603249
2-[2-[(E)-prop-1-enoxy]ethyl]thiirane 1,1-dioxide
CID 176603312
2-[2-(2-Methylprop-1-enoxy)ethyl]thiirane 1-oxide
CID 176603354
2-Methyl-2-[2-(2-methylprop-1-enoxy)ethyl]thiirane 1-oxide
CID 176603493
2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiirane 1,1-dioxide
CID 176603548
2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]thiirane 1-oxide
CID 176603552
2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiirane 1,1-dioxide
CID 176603758
2-(2-Ethenoxyethyl)-2-methylthiirane 1-oxide
CID 176603787
2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]thiirane
CID 176604142

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiirane 1-oxide?
The IUPAC name of 2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiirane 1-oxide (CID 176604713) is 2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiirane 1-oxide.
What is the SMILES notation for 2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiirane 1-oxide?
The canonical SMILES for 2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiirane 1-oxide is C/C=C/OCC1(CC)CS1=O.
What is the InChIKey of 2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiirane 1-oxide?
The InChIKey is FLJUGUBWAKRYCT-HWKANZROSA-N. The full InChI is InChI=1S/C8H14O2S/c1-3-5-10-6-8(4-2)7-11(8)9/h3,5H,4,6-7H2,1-2H3/b5-3+.
What are the key properties of 2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiirane 1-oxide?
2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiirane 1-oxide has a molecular weight of 174.27 g/mol, XLogP of 1.45, 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]thiirane 1-oxide is sourced from PubChem (CID 176604713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).