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

C7H12O2S — CID 176605281

IUPAC2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiirane 1-oxide
SMILESC/C=C/OCC1(C)CS1=O
InChIInChI=1S/C7H12O2S/c1-3-4-9-5-7(2)6-10(7)8/h3-4H,5-6H2,1-2H3/b4-3+
InChIKeyNEBWDWTUSSMZMA-ONEGZZNKSA-N
MW160.24 g/mol
LogP1.06
Rot. Bonds3

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

2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiirane 1-oxide (PubChem CID 176605281) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is 2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiirane 1-oxide.

Molecular Properties

Compound Name2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiirane 1-oxide
PubChem CID176605281
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Name2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiirane 1-oxide
SMILESC/C=C/OCC1(C)CS1=O
InChIInChI=1S/C7H12O2S/c1-3-4-9-5-7(2)6-10(7)8/h3-4H,5-6H2,1-2H3/b4-3+
InChIKeyNEBWDWTUSSMZMA-ONEGZZNKSA-N
XLogP1.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.06
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-(Prop-1-enoxymethyl)thiirane
CID 57240713
2-[[(E)-prop-1-enoxy]methyl]thiirane
CID 88775215
2-[[(E)-prop-1-enoxy]methyl]thiirane 1-oxide
CID 176602966
2-(Ethenoxymethyl)-2-methylthiirane 1-oxide
CID 176603132
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-(2-Methylprop-1-enoxymethyl)thiirane 1-oxide
CID 176603453
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-(2-methylprop-1-enoxymethyl)thiirane 1,1-dioxide
CID 176603568
2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiirane 1,1-dioxide
CID 176603758
2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiirane
CID 176604027

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiirane 1-oxide?
The IUPAC name of 2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiirane 1-oxide (CID 176605281) is 2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiirane 1-oxide.
What is the SMILES notation for 2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiirane 1-oxide?
The canonical SMILES for 2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiirane 1-oxide is C/C=C/OCC1(C)CS1=O.
What is the InChIKey of 2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiirane 1-oxide?
The InChIKey is NEBWDWTUSSMZMA-ONEGZZNKSA-N. The full InChI is InChI=1S/C7H12O2S/c1-3-4-9-5-7(2)6-10(7)8/h3-4H,5-6H2,1-2H3/b4-3+.
What are the key properties of 2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiirane 1-oxide?
2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiirane 1-oxide has a molecular weight of 160.24 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiirane 1-oxide is sourced from PubChem (CID 176605281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).