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

C7H12OS — CID 22943740

IUPAC2,3,4-trimethyl-2,5-dihydrothiophene 1-oxide
SMILESCC1=C(C)C(C)S(=O)C1
InChIInChI=1S/C7H12OS/c1-5-4-9(8)7(3)6(5)2/h7H,4H2,1-3H3
InChIKeyXZRSXNLVVQFIJD-UHFFFAOYSA-N
MW144.24 g/mol
LogP1.47
Rot. Bonds

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

2,3,4-trimethyl-2,5-dihydrothiophene 1-oxide (PubChem CID 22943740) has the molecular formula C7H12OS and a molecular weight of 144.24 g/mol. Its IUPAC name is 2,3,4-trimethyl-2,5-dihydrothiophene 1-oxide.

Molecular Properties

Compound Name2,3,4-trimethyl-2,5-dihydrothiophene 1-oxide
PubChem CID22943740
Molecular FormulaC7H12OS
Molecular Weight144.24 g/mol
Exact Mass144.06
IUPAC Name2,3,4-trimethyl-2,5-dihydrothiophene 1-oxide
SMILESCC1=C(C)C(C)S(=O)C1
InChIInChI=1S/C7H12OS/c1-5-4-9(8)7(3)6(5)2/h7H,4H2,1-3H3
InChIKeyXZRSXNLVVQFIJD-UHFFFAOYSA-N
XLogP1.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,3,4-trimethyl-2,5-dihydrothiophene 1-oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Thiophene, 2,5-dihydro-3,4-dimethyl-, 1-oxide
CID 11789240
4,5-Dimethyl-2,3-dihydrothiophene
CID 14041180
3,4-Diethyl-2,5-dihydrothiophene 1,1-dioxide
CID 67001955
4,5-Dipropyl-2,3-dihydrothiophene 1-oxide
CID 129751983
4,5-dimethyl-3,6-dihydro-2H-thiopyran 1,1-dioxide
CID 155935628
(2S)-3-ethyl-2,4-dimethyl-2,5-dihydrothiophene 1,1-dioxide
CID 162413489
2-Propan-2-ylidenethiolane 1,1-dioxide
CID 10012183
4,5-Dimethyl-2,3-dihydrothiophene 1,1-dioxide
CID 12490514
4,5-Dimethyl-2,3-dihydrothiophene 1-oxide
CID 14041190
4-methyl-5-methylsulfanyl-3,6-dihydro-2H-thiopyran 1-oxide
CID 20605807
5-methyl-3,6-dihydro-2H-thiopyran 1-oxide
CID 20671525
4-methyl-3,6-dihydro-2H-thiopyran 1-oxide
CID 20813962

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trimethyl-2,5-dihydrothiophene 1-oxide?
The IUPAC name of 2,3,4-trimethyl-2,5-dihydrothiophene 1-oxide (CID 22943740) is 2,3,4-trimethyl-2,5-dihydrothiophene 1-oxide.
What is the SMILES notation for 2,3,4-trimethyl-2,5-dihydrothiophene 1-oxide?
The canonical SMILES for 2,3,4-trimethyl-2,5-dihydrothiophene 1-oxide is CC1=C(C)C(C)S(=O)C1.
What is the InChIKey of 2,3,4-trimethyl-2,5-dihydrothiophene 1-oxide?
The InChIKey is XZRSXNLVVQFIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS/c1-5-4-9(8)7(3)6(5)2/h7H,4H2,1-3H3.
What are the key properties of 2,3,4-trimethyl-2,5-dihydrothiophene 1-oxide?
2,3,4-trimethyl-2,5-dihydrothiophene 1-oxide has a molecular weight of 144.24 g/mol, XLogP of 1.47, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trimethyl-2,5-dihydrothiophene 1-oxide is sourced from PubChem (CID 22943740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).