2-ethyl-2-(2-methylprop-1-enoxymethyl)thiirane

C9H16OS — CID 176605363

IUPAC2-ethyl-2-(2-methylprop-1-enoxymethyl)thiirane
SMILESCCC1(COC=C(C)C)CS1
InChIInChI=1S/C9H16OS/c1-4-9(7-11-9)6-10-5-8(2)3/h5H,4,6-7H2,1-3H3
InChIKeyITXFXAHFQWSQCR-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.82
Rot. Bonds4

About 2-ethyl-2-(2-methylprop-1-enoxymethyl)thiirane

2-ethyl-2-(2-methylprop-1-enoxymethyl)thiirane (PubChem CID 176605363) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 2-ethyl-2-(2-methylprop-1-enoxymethyl)thiirane.

Molecular Properties

Compound Name2-ethyl-2-(2-methylprop-1-enoxymethyl)thiirane
PubChem CID176605363
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name2-ethyl-2-(2-methylprop-1-enoxymethyl)thiirane
SMILESCCC1(COC=C(C)C)CS1
InChIInChI=1S/C9H16OS/c1-4-9(7-11-9)6-10-5-8(2)3/h5H,4,6-7H2,1-3H3
InChIKeyITXFXAHFQWSQCR-UHFFFAOYSA-N
XLogP2.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.82
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-Ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiirane
CID 176603066
2-[3-(2-Methylprop-1-enoxy)propyl]thiirane
CID 176603285
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-(2-methylprop-1-enoxymethyl)-1,4-dithiane
CID 176603531
2-(Cyclopentylidenemethoxymethyl)-2-ethylthiirane
CID 176603545
2-Methyl-2-(2-methylprop-1-enoxymethyl)thiirane
CID 176603793
2-[2-(Cyclopentylidenemethoxy)ethyl]-2-methylthiirane
CID 176603836
2-(2-Methylprop-1-enoxymethyl)thiirane
CID 176603851
2-[2-(2-Methylprop-1-enoxy)ethyl]thiirane
CID 176603917
2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]thiirane
CID 176604142
2-ethyl-2-[[(E)-prop-1-enoxy]methyl]thiirane
CID 176604196

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(2-methylprop-1-enoxymethyl)thiirane?
The IUPAC name of 2-ethyl-2-(2-methylprop-1-enoxymethyl)thiirane (CID 176605363) is 2-ethyl-2-(2-methylprop-1-enoxymethyl)thiirane.
What is the SMILES notation for 2-ethyl-2-(2-methylprop-1-enoxymethyl)thiirane?
The canonical SMILES for 2-ethyl-2-(2-methylprop-1-enoxymethyl)thiirane is CCC1(COC=C(C)C)CS1.
What is the InChIKey of 2-ethyl-2-(2-methylprop-1-enoxymethyl)thiirane?
The InChIKey is ITXFXAHFQWSQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-4-9(7-11-9)6-10-5-8(2)3/h5H,4,6-7H2,1-3H3.
What are the key properties of 2-ethyl-2-(2-methylprop-1-enoxymethyl)thiirane?
2-ethyl-2-(2-methylprop-1-enoxymethyl)thiirane has a molecular weight of 172.29 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(2-methylprop-1-enoxymethyl)thiirane is sourced from PubChem (CID 176605363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).