3,4-dimethylthiolane 1-oxide

C6H12OS — CID 89449818

IUPAC3,4-dimethylthiolane 1-oxide
SMILESCC1CS(=O)CC1C
InChIInChI=1S/C6H12OS/c1-5-3-8(7)4-6(5)2/h5-6H,3-4H2,1-2H3
InChIKeyOOCVJENUHHYSAF-UHFFFAOYSA-N
MW132.23 g/mol
LogP1.02
Rot. Bonds

About 3,4-dimethylthiolane 1-oxide

3,4-dimethylthiolane 1-oxide (PubChem CID 89449818) has the molecular formula C6H12OS and a molecular weight of 132.23 g/mol. Its IUPAC name is 3,4-dimethylthiolane 1-oxide.

Molecular Properties

Compound Name3,4-dimethylthiolane 1-oxide
PubChem CID89449818
Molecular FormulaC6H12OS
Molecular Weight132.23 g/mol
Exact Mass132.06
IUPAC Name3,4-dimethylthiolane 1-oxide
SMILESCC1CS(=O)CC1C
InChIInChI=1S/C6H12OS/c1-5-3-8(7)4-6(5)2/h5-6H,3-4H2,1-2H3
InChIKeyOOCVJENUHHYSAF-UHFFFAOYSA-N
XLogP1.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.23
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-Methylsulfolane
CID 79119
3-Methylthiolane 1-oxide
CID 13363184
Butane, 3-methyl-1-(methylsulfinyl)-
CID 143316
Cis-3,4-dimethyl-thiacyclopentane
CID 6428523
trans-3,4-Dimethyl-thiacyclopentane
CID 6428531
(3R)-3-methylthiolane 1,1-dioxide
CID 5324725
3,4-Dimethylthiolane
CID 23069326
Thiophene, tetrahydro-3,4-dimethyl-, 1,1-dioxide
CID 12403081
3,3-dimethylthiolane S-oxide
CID 85851683
(S)-3-Methyl-tetrahydro-thiophene 1,1-dioxide
CID 7403189
2,2-Dimethyl-tetrahydro-thiophene 1-oxide
CID 54564152
(1R,3S)-3-Methyl-tetrahydro-thiophene 1-oxide
CID 58422572

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylthiolane 1-oxide?
The IUPAC name of 3,4-dimethylthiolane 1-oxide (CID 89449818) is 3,4-dimethylthiolane 1-oxide.
What is the SMILES notation for 3,4-dimethylthiolane 1-oxide?
The canonical SMILES for 3,4-dimethylthiolane 1-oxide is CC1CS(=O)CC1C.
What is the InChIKey of 3,4-dimethylthiolane 1-oxide?
The InChIKey is OOCVJENUHHYSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS/c1-5-3-8(7)4-6(5)2/h5-6H,3-4H2,1-2H3.
What are the key properties of 3,4-dimethylthiolane 1-oxide?
3,4-dimethylthiolane 1-oxide has a molecular weight of 132.23 g/mol, XLogP of 1.02, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylthiolane 1-oxide is sourced from PubChem (CID 89449818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).