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

C9H16O2S — CID 176603493

IUPAC2-methyl-2-[2-(2-methylprop-1-enoxy)ethyl]thiirane 1-oxide
SMILESCC(C)=COCCC1(C)CS1=O
InChIInChI=1S/C9H16O2S/c1-8(2)6-11-5-4-9(3)7-12(9)10/h6H,4-5,7H2,1-3H3
InChIKeyKOANRJXQCAETDF-UHFFFAOYSA-N
MW188.29 g/mol
LogP1.84
Rot. Bonds4

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

2-methyl-2-[2-(2-methylprop-1-enoxy)ethyl]thiirane 1-oxide (PubChem CID 176603493) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 2-methyl-2-[2-(2-methylprop-1-enoxy)ethyl]thiirane 1-oxide.

Molecular Properties

Compound Name2-methyl-2-[2-(2-methylprop-1-enoxy)ethyl]thiirane 1-oxide
PubChem CID176603493
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name2-methyl-2-[2-(2-methylprop-1-enoxy)ethyl]thiirane 1-oxide
SMILESCC(C)=COCCC1(C)CS1=O
InChIInChI=1S/C9H16O2S/c1-8(2)6-11-5-4-9(3)7-12(9)10/h6H,4-5,7H2,1-3H3
InChIKeyKOANRJXQCAETDF-UHFFFAOYSA-N
XLogP1.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 51.84
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-2-[2-(2-methylprop-1-enoxy)ethyl]-1,4-dithiane 1,4-dioxide
CID 176603045
2-[2-(2-Methylprop-1-enoxy)ethyl]thiirane 1,1-dioxide
CID 176603229
3-(2-Methylprop-1-enoxymethyl)thiolane 1-oxide
CID 176603330
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-[2-(Cyclohexylidenemethoxy)ethyl]-2-methylthiirane 1-oxide
CID 176603739
2-(Cyclohexylidenemethoxymethyl)-2-ethylthiirane 1-oxide
CID 176603879
2-[2-(2-Methylprop-1-enoxy)ethyl]thiirane
CID 176603917
2-[1-(2-Methylprop-1-enoxy)ethyl]thiirane 1-oxide
CID 176603933

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-(2-methylprop-1-enoxy)ethyl]thiirane 1-oxide?
The IUPAC name of 2-methyl-2-[2-(2-methylprop-1-enoxy)ethyl]thiirane 1-oxide (CID 176603493) is 2-methyl-2-[2-(2-methylprop-1-enoxy)ethyl]thiirane 1-oxide.
What is the SMILES notation for 2-methyl-2-[2-(2-methylprop-1-enoxy)ethyl]thiirane 1-oxide?
The canonical SMILES for 2-methyl-2-[2-(2-methylprop-1-enoxy)ethyl]thiirane 1-oxide is CC(C)=COCCC1(C)CS1=O.
What is the InChIKey of 2-methyl-2-[2-(2-methylprop-1-enoxy)ethyl]thiirane 1-oxide?
The InChIKey is KOANRJXQCAETDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-8(2)6-11-5-4-9(3)7-12(9)10/h6H,4-5,7H2,1-3H3.
What are the key properties of 2-methyl-2-[2-(2-methylprop-1-enoxy)ethyl]thiirane 1-oxide?
2-methyl-2-[2-(2-methylprop-1-enoxy)ethyl]thiirane 1-oxide has a molecular weight of 188.29 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-(2-methylprop-1-enoxy)ethyl]thiirane 1-oxide is sourced from PubChem (CID 176603493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).