2,6-dimethylthiane 1-oxide

C7H14OS — CID 54262172

IUPAC2,6-dimethylthiane 1-oxide
SMILESCC1CCCC(C)S1=O
InChIInChI=1S/C7H14OS/c1-6-4-3-5-7(2)9(6)8/h6-7H,3-5H2,1-2H3
InChIKeyCHAIOOYSIWITFG-UHFFFAOYSA-N
MW146.25 g/mol
LogP1.70
Rot. Bonds

About 2,6-dimethylthiane 1-oxide

2,6-dimethylthiane 1-oxide (PubChem CID 54262172) has the molecular formula C7H14OS and a molecular weight of 146.25 g/mol. Its IUPAC name is 2,6-dimethylthiane 1-oxide.

Molecular Properties

Compound Name2,6-dimethylthiane 1-oxide
PubChem CID54262172
Molecular FormulaC7H14OS
Molecular Weight146.25 g/mol
Exact Mass146.08
IUPAC Name2,6-dimethylthiane 1-oxide
SMILESCC1CCCC(C)S1=O
InChIInChI=1S/C7H14OS/c1-6-4-3-5-7(2)9(6)8/h6-7H,3-5H2,1-2H3
InChIKeyCHAIOOYSIWITFG-UHFFFAOYSA-N
XLogP1.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.25
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,4-dimethylthietane 1-oxide
CID 130381681
(4S)-2,4-dimethylthietane 1-oxide
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(1S,2R)-2-methylthiane 1-oxide
CID 134927522
10-methyl-9λ4-thia-13-azabicyclo[6.5.0]tridecane 9-oxide
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cyclooctane;methylcyclobutane
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cyclobutane;cyclopropane;methylcyclobutane
CID 157419563
1,5,9,13,17,21-hexamethylcyclotetracosane
CID 164675975
[1-oxo-6-(sulfanylmethyl)thian-2-yl]methanethiol
CID 18520332
4-cyclobutyl-2-methyl-1,4-thiazinane 1-oxide
CID 130891121
(1R)-1,3-difluoro-2-methylcyclohexane
CID 134531645
5,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 14415240
3-ethyl-9λ4-thiabicyclo[3.3.1]nonane 9-oxide
CID 171950992

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylthiane 1-oxide?
The IUPAC name of 2,6-dimethylthiane 1-oxide (CID 54262172) is 2,6-dimethylthiane 1-oxide.
What is the SMILES notation for 2,6-dimethylthiane 1-oxide?
The canonical SMILES for 2,6-dimethylthiane 1-oxide is CC1CCCC(C)S1=O.
What is the InChIKey of 2,6-dimethylthiane 1-oxide?
The InChIKey is CHAIOOYSIWITFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS/c1-6-4-3-5-7(2)9(6)8/h6-7H,3-5H2,1-2H3.
What are the key properties of 2,6-dimethylthiane 1-oxide?
2,6-dimethylthiane 1-oxide has a molecular weight of 146.25 g/mol, XLogP of 1.70, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylthiane 1-oxide is sourced from PubChem (CID 54262172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).