3-(3-methoxybutyl)thietane 1,1-dioxide

C8H16O3S — CID 155624822

IUPAC3-(3-methoxybutyl)thietane 1,1-dioxide
SMILESCOC(C)CCC1CS(=O)(=O)C1
InChIInChI=1S/C8H16O3S/c1-7(11-2)3-4-8-5-12(9,10)6-8/h7-8H,3-6H2,1-2H3
InChIKeyQYMHKZLCUOTJDV-UHFFFAOYSA-N
MW192.28 g/mol
LogP0.85
Rot. Bonds4

About 3-(3-methoxybutyl)thietane 1,1-dioxide

3-(3-methoxybutyl)thietane 1,1-dioxide (PubChem CID 155624822) has the molecular formula C8H16O3S and a molecular weight of 192.28 g/mol. Its IUPAC name is 3-(3-methoxybutyl)thietane 1,1-dioxide.

Molecular Properties

Compound Name3-(3-methoxybutyl)thietane 1,1-dioxide
PubChem CID155624822
Molecular FormulaC8H16O3S
Molecular Weight192.28 g/mol
Exact Mass192.08
IUPAC Name3-(3-methoxybutyl)thietane 1,1-dioxide
SMILESCOC(C)CCC1CS(=O)(=O)C1
InChIInChI=1S/C8H16O3S/c1-7(11-2)3-4-8-5-12(9,10)6-8/h7-8H,3-6H2,1-2H3
InChIKeyQYMHKZLCUOTJDV-UHFFFAOYSA-N
XLogP0.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Hydroperoxy-1-methoxy-2-methyl-6-methylsulfonylhexane
CID 20769682
(2R,3R)-3-methoxy-2-propan-2-ylthiolane 1,1-dioxide
CID 53840134
(2S)-3-methoxy-2-propan-2-ylthiolane 1,1-dioxide
CID 53840135
(2S,3S)-3-methoxy-2-propan-2-ylthiolane 1,1-dioxide
CID 59959299
(3S)-3-methoxy-2-propan-2-ylthiolane 1,1-dioxide
CID 60023775
[(1R,2S)-1-methoxy-2-methylsulfonylpropyl]cyclobutane
CID 124085329
[(1S,2S)-1-methoxy-2-methylsulfonylpropyl]cyclobutane
CID 124085330
[(1R,2R)-1-methoxy-2-methylsulfonylpropyl]cyclobutane
CID 124085331
[(1S,2R)-1-methoxy-2-methylsulfonylpropyl]cyclobutane
CID 124085333
3-[(1S,2R)-1-methoxy-2-methylsulfonylpropyl]-1,1-dimethylcyclobutane
CID 124085398
3-[(1R,2R)-1-methoxy-2-methylsulfonylpropyl]-1,1-dimethylcyclobutane
CID 124085399
3-[(1S,2S)-1-methoxy-2-methylsulfonylpropyl]-1,1-dimethylcyclobutane
CID 124085400

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxybutyl)thietane 1,1-dioxide?
The IUPAC name of 3-(3-methoxybutyl)thietane 1,1-dioxide (CID 155624822) is 3-(3-methoxybutyl)thietane 1,1-dioxide.
What is the SMILES notation for 3-(3-methoxybutyl)thietane 1,1-dioxide?
The canonical SMILES for 3-(3-methoxybutyl)thietane 1,1-dioxide is COC(C)CCC1CS(=O)(=O)C1.
What is the InChIKey of 3-(3-methoxybutyl)thietane 1,1-dioxide?
The InChIKey is QYMHKZLCUOTJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S/c1-7(11-2)3-4-8-5-12(9,10)6-8/h7-8H,3-6H2,1-2H3.
What are the key properties of 3-(3-methoxybutyl)thietane 1,1-dioxide?
3-(3-methoxybutyl)thietane 1,1-dioxide has a molecular weight of 192.28 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxybutyl)thietane 1,1-dioxide is sourced from PubChem (CID 155624822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).