2-(methoxymethyl)-3-methyl-2,5-dihydrothiophene 1,1-dioxide

C7H12O3S — CID 10954055

IUPAC2-(methoxymethyl)-3-methyl-2,5-dihydrothiophene 1,1-dioxide
SMILESCOCC1C(C)=CCS1(=O)=O
InChIInChI=1S/C7H12O3S/c1-6-3-4-11(8,9)7(6)5-10-2/h3,7H,4-5H2,1-2H3
InChIKeyCNSUSWBROVOGDW-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.38
Rot. Bonds2

About 2-(methoxymethyl)-3-methyl-2,5-dihydrothiophene 1,1-dioxide

2-(methoxymethyl)-3-methyl-2,5-dihydrothiophene 1,1-dioxide (PubChem CID 10954055) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is 2-(methoxymethyl)-3-methyl-2,5-dihydrothiophene 1,1-dioxide.

Molecular Properties

Compound Name2-(methoxymethyl)-3-methyl-2,5-dihydrothiophene 1,1-dioxide
PubChem CID10954055
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name2-(methoxymethyl)-3-methyl-2,5-dihydrothiophene 1,1-dioxide
SMILESCOCC1C(C)=CCS1(=O)=O
InChIInChI=1S/C7H12O3S/c1-6-3-4-11(8,9)7(6)5-10-2/h3,7H,4-5H2,1-2H3
InChIKeyCNSUSWBROVOGDW-UHFFFAOYSA-N
XLogP0.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-3-methyl-2,5-dihydrothiophene 1,1-dioxide?
The IUPAC name of 2-(methoxymethyl)-3-methyl-2,5-dihydrothiophene 1,1-dioxide (CID 10954055) is 2-(methoxymethyl)-3-methyl-2,5-dihydrothiophene 1,1-dioxide.
What is the SMILES notation for 2-(methoxymethyl)-3-methyl-2,5-dihydrothiophene 1,1-dioxide?
The canonical SMILES for 2-(methoxymethyl)-3-methyl-2,5-dihydrothiophene 1,1-dioxide is COCC1C(C)=CCS1(=O)=O.
What is the InChIKey of 2-(methoxymethyl)-3-methyl-2,5-dihydrothiophene 1,1-dioxide?
The InChIKey is CNSUSWBROVOGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-6-3-4-11(8,9)7(6)5-10-2/h3,7H,4-5H2,1-2H3.
What are the key properties of 2-(methoxymethyl)-3-methyl-2,5-dihydrothiophene 1,1-dioxide?
2-(methoxymethyl)-3-methyl-2,5-dihydrothiophene 1,1-dioxide has a molecular weight of 176.24 g/mol, XLogP of 0.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-3-methyl-2,5-dihydrothiophene 1,1-dioxide is sourced from PubChem (CID 10954055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).