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

C7H12O3S — CID 176603758

IUPAC2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiirane 1,1-dioxide
SMILESC/C=C/OCC1(C)CS1(=O)=O
InChIInChI=1S/C7H12O3S/c1-3-4-10-5-7(2)6-11(7,8)9/h3-4H,5-6H2,1-2H3/b4-3+
InChIKeyJGXPHSKVOYRTLL-ONEGZZNKSA-N
MW176.24 g/mol
LogP0.72
Rot. Bonds3

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

2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiirane 1,1-dioxide (PubChem CID 176603758) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is 2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiirane 1,1-dioxide.

Molecular Properties

Compound Name2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiirane 1,1-dioxide
PubChem CID176603758
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiirane 1,1-dioxide
SMILESC/C=C/OCC1(C)CS1(=O)=O
InChIInChI=1S/C7H12O3S/c1-3-4-10-5-7(2)6-11(7,8)9/h3-4H,5-6H2,1-2H3/b4-3+
InChIKeyJGXPHSKVOYRTLL-ONEGZZNKSA-N
XLogP0.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(Ethylsulfonylmethylidene)oxirane
CID 57016156
1-Methoxy-3-(3-methoxyprop-2-enylsulfonyl)prop-1-ene
CID 87606113
1-(2-Ethoxyethylsulfonyl)prop-1-ene
CID 126550218
2-ethylsulfonyl-4H-pyran
CID 174480398
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
2-[2-[(E)-prop-1-enoxy]ethyl]thiirane 1,1-dioxide
CID 176603312
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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiirane 1,1-dioxide?
The IUPAC name of 2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiirane 1,1-dioxide (CID 176603758) is 2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiirane 1,1-dioxide.
What is the SMILES notation for 2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiirane 1,1-dioxide?
The canonical SMILES for 2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiirane 1,1-dioxide is C/C=C/OCC1(C)CS1(=O)=O.
What is the InChIKey of 2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiirane 1,1-dioxide?
The InChIKey is JGXPHSKVOYRTLL-ONEGZZNKSA-N. The full InChI is InChI=1S/C7H12O3S/c1-3-4-10-5-7(2)6-11(7,8)9/h3-4H,5-6H2,1-2H3/b4-3+.
What are the key properties of 2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiirane 1,1-dioxide?
2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiirane 1,1-dioxide has a molecular weight of 176.24 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiirane 1,1-dioxide is sourced from PubChem (CID 176603758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).