3-methyl-1-methylidenethiolane 1-oxide

C6H12OS — CID 59332731

IUPAC3-methyl-1-methylidenethiolane 1-oxide
SMILESC=S1(=O)CCC(C)C1
InChIInChI=1S/C6H12OS/c1-6-3-4-8(2,7)5-6/h6H,2-5H2,1H3
InChIKeyJQOJODDUMGWOEF-UHFFFAOYSA-N
MW132.23 g/mol
LogP0.74
Rot. Bonds

About 3-methyl-1-methylidenethiolane 1-oxide

3-methyl-1-methylidenethiolane 1-oxide (PubChem CID 59332731) has the molecular formula C6H12OS and a molecular weight of 132.23 g/mol. Its IUPAC name is 3-methyl-1-methylidenethiolane 1-oxide.

Molecular Properties

Compound Name3-methyl-1-methylidenethiolane 1-oxide
PubChem CID59332731
Molecular FormulaC6H12OS
Molecular Weight132.23 g/mol
Exact Mass132.06
IUPAC Name3-methyl-1-methylidenethiolane 1-oxide
SMILESC=S1(=O)CCC(C)C1
InChIInChI=1S/C6H12OS/c1-6-3-4-8(2,7)5-6/h6H,2-5H2,1H3
InChIKeyJQOJODDUMGWOEF-UHFFFAOYSA-N
XLogP0.74
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 ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-Methylsulfolane
CID 79119
3-Methylthiolane 1-oxide
CID 13363184
Butane, 3-methyl-1-(methylsulfinyl)-
CID 143316
(3R)-3-methylthiolane 1,1-dioxide
CID 5324725
3,3-dimethylthiolane S-oxide
CID 85851683
3,4-dimethylthiolane S-oxide
CID 89449818
(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
(1R,3R)-3-Methyl-tetrahydro-thiophene 1-oxide
CID 58422575
(2R)-2-propan-2-ylthiolane 1-oxide
CID 5497082
(1S,2R)-2-propan-2-ylthiolane 1-oxide
CID 9579581

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-methylidenethiolane 1-oxide?
The IUPAC name of 3-methyl-1-methylidenethiolane 1-oxide (CID 59332731) is 3-methyl-1-methylidenethiolane 1-oxide.
What is the SMILES notation for 3-methyl-1-methylidenethiolane 1-oxide?
The canonical SMILES for 3-methyl-1-methylidenethiolane 1-oxide is C=S1(=O)CCC(C)C1.
What is the InChIKey of 3-methyl-1-methylidenethiolane 1-oxide?
The InChIKey is JQOJODDUMGWOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS/c1-6-3-4-8(2,7)5-6/h6H,2-5H2,1H3.
What are the key properties of 3-methyl-1-methylidenethiolane 1-oxide?
3-methyl-1-methylidenethiolane 1-oxide has a molecular weight of 132.23 g/mol, XLogP of 0.74, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-methylidenethiolane 1-oxide is sourced from PubChem (CID 59332731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).