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

C7H12OS — CID 90984890

IUPAC3,4,5-trimethyl-2,3-dihydrothiophene 1-oxide
SMILESCC1=C(C)S(=O)CC1C
InChIInChI=1S/C7H12OS/c1-5-4-9(8)7(3)6(5)2/h5H,4H2,1-3H3
InChIKeyFWSJMONOBZTAKT-UHFFFAOYSA-N
MW144.24 g/mol
LogP1.68
Rot. Bonds

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

3,4,5-trimethyl-2,3-dihydrothiophene 1-oxide (PubChem CID 90984890) has the molecular formula C7H12OS and a molecular weight of 144.24 g/mol. Its IUPAC name is 3,4,5-trimethyl-2,3-dihydrothiophene 1-oxide.

Molecular Properties

Compound Name3,4,5-trimethyl-2,3-dihydrothiophene 1-oxide
PubChem CID90984890
Molecular FormulaC7H12OS
Molecular Weight144.24 g/mol
Exact Mass144.06
IUPAC Name3,4,5-trimethyl-2,3-dihydrothiophene 1-oxide
SMILESCC1=C(C)S(=O)CC1C
InChIInChI=1S/C7H12OS/c1-5-4-9(8)7(3)6(5)2/h5H,4H2,1-3H3
InChIKeyFWSJMONOBZTAKT-UHFFFAOYSA-N
XLogP1.68
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 ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4,5-Dimethyl-2,3-dihydrothiophene 1,1-dioxide
CID 12490514
3-(Propan-2-yl)-2,5-dihydro-1H-1lambda~6~-thiophene-1,1-dione
CID 13694642
4,5-Dimethyl-2,3-dihydrothiophene 1-oxide
CID 14041190
4-methyl-5-methylsulfanyl-3,6-dihydro-2H-thiopyran 1-oxide
CID 20605807
2,3,4-Trimethyl-2,5-dihydrothiophene 1-oxide
CID 22943740
3,4-Di(propan-2-yl)-2,5-dihydrothiophene 1,1-dioxide
CID 58593393
3,4-Ditert-butyl-2,5-dihydrothiophene 1-oxide
CID 58778251
(1S)-4,5-dimethyl-2,3-dihydrothiophene 1-oxide
CID 68082648
3-Methyl-4-propan-2-yl-2,5-dihydrothiophene
CID 68199269
3,4,5-Trimethyl-2,3-dihydrothiophene
CID 117807972
5-Ethyl-3,4-dimethyl-2,3-dihydrothiophene
CID 129196680
4,5-dimethyl-3,6-dihydro-2H-thiopyran 1-oxide
CID 144580840

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethyl-2,3-dihydrothiophene 1-oxide?
The IUPAC name of 3,4,5-trimethyl-2,3-dihydrothiophene 1-oxide (CID 90984890) is 3,4,5-trimethyl-2,3-dihydrothiophene 1-oxide.
What is the SMILES notation for 3,4,5-trimethyl-2,3-dihydrothiophene 1-oxide?
The canonical SMILES for 3,4,5-trimethyl-2,3-dihydrothiophene 1-oxide is CC1=C(C)S(=O)CC1C.
What is the InChIKey of 3,4,5-trimethyl-2,3-dihydrothiophene 1-oxide?
The InChIKey is FWSJMONOBZTAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS/c1-5-4-9(8)7(3)6(5)2/h5H,4H2,1-3H3.
What are the key properties of 3,4,5-trimethyl-2,3-dihydrothiophene 1-oxide?
3,4,5-trimethyl-2,3-dihydrothiophene 1-oxide has a molecular weight of 144.24 g/mol, XLogP of 1.68, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethyl-2,3-dihydrothiophene 1-oxide is sourced from PubChem (CID 90984890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).