3,4-dimethyl-2,5-dihydrothiophene 1-oxide

C6H10OS — CID 11789240

IUPAC3,4-dimethyl-2,5-dihydrothiophene 1-oxide
SMILESCC1=C(C)CS(=O)C1
InChIInChI=1S/C6H10OS/c1-5-3-8(7)4-6(5)2/h3-4H2,1-2H3
InChIKeyRSJLCUPJPKFRBB-UHFFFAOYSA-N
MW130.21 g/mol
LogP1.09
Rot. Bonds

About 3,4-dimethyl-2,5-dihydrothiophene 1-oxide

3,4-dimethyl-2,5-dihydrothiophene 1-oxide (PubChem CID 11789240) has the molecular formula C6H10OS and a molecular weight of 130.21 g/mol. Its IUPAC name is 3,4-dimethyl-2,5-dihydrothiophene 1-oxide.

Molecular Properties

Compound Name3,4-dimethyl-2,5-dihydrothiophene 1-oxide
PubChem CID11789240
Molecular FormulaC6H10OS
Molecular Weight130.21 g/mol
Exact Mass130.05
IUPAC Name3,4-dimethyl-2,5-dihydrothiophene 1-oxide
SMILESCC1=C(C)CS(=O)C1
InChIInChI=1S/C6H10OS/c1-5-3-8(7)4-6(5)2/h3-4H2,1-2H3
InChIKeyRSJLCUPJPKFRBB-UHFFFAOYSA-N
XLogP1.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.21
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3,4-dimethyl-2,5-dihydrothiophene 1-oxide?
The IUPAC name of 3,4-dimethyl-2,5-dihydrothiophene 1-oxide (CID 11789240) is 3,4-dimethyl-2,5-dihydrothiophene 1-oxide.
What is the SMILES notation for 3,4-dimethyl-2,5-dihydrothiophene 1-oxide?
The canonical SMILES for 3,4-dimethyl-2,5-dihydrothiophene 1-oxide is CC1=C(C)CS(=O)C1.
What is the InChIKey of 3,4-dimethyl-2,5-dihydrothiophene 1-oxide?
The InChIKey is RSJLCUPJPKFRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10OS/c1-5-3-8(7)4-6(5)2/h3-4H2,1-2H3.
What are the key properties of 3,4-dimethyl-2,5-dihydrothiophene 1-oxide?
3,4-dimethyl-2,5-dihydrothiophene 1-oxide has a molecular weight of 130.21 g/mol, XLogP of 1.09, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-2,5-dihydrothiophene 1-oxide is sourced from PubChem (CID 11789240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).