1,1-diethoxy-2-methylsulfinylethane

C7H16O3S — CID 64640966

IUPAC1,1-diethoxy-2-methylsulfinylethane
SMILESCCOC(CS(C)=O)OCC
InChIInChI=1S/C7H16O3S/c1-4-9-7(10-5-2)6-11(3)8/h7H,4-6H2,1-3H3
InChIKeyXCTUBEXTFKGDFL-UHFFFAOYSA-N
MW180.27 g/mol
LogP0.76
Rot. Bonds6

About 1,1-diethoxy-2-methylsulfinylethane

1,1-diethoxy-2-methylsulfinylethane (PubChem CID 64640966) has the molecular formula C7H16O3S and a molecular weight of 180.27 g/mol. Its IUPAC name is 1,1-diethoxy-2-methylsulfinylethane.

Molecular Properties

Compound Name1,1-diethoxy-2-methylsulfinylethane
PubChem CID64640966
Molecular FormulaC7H16O3S
Molecular Weight180.27 g/mol
Exact Mass180.08
IUPAC Name1,1-diethoxy-2-methylsulfinylethane
SMILESCCOC(CS(C)=O)OCC
InChIInChI=1S/C7H16O3S/c1-4-9-7(10-5-2)6-11(3)8/h7H,4-6H2,1-3H3
InChIKeyXCTUBEXTFKGDFL-UHFFFAOYSA-N
XLogP0.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(Methylthio)-acetaldehyde diethyl acetal
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1,1-Diethoxy-2-methanesulfonylethane
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1,1-Dimethoxy-2-methylsulfinylethane
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1,1-dimethoxy-2-[(S)-methylsulfinyl]ethane
CID 9574116
2-Ethylsulfinyl-1,1-dimethoxyethane
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2-(2,2-Dimethoxyethylsulfinyl)propane
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1,1-Diethoxy-2-ethylthioethane
CID 12726338
1-Methoxy-1-(2-methylsulfanylethoxy)ethane
CID 20721909
1-[3-(1-Methoxyethoxy)propylsulfinyl]butane
CID 20729023
1,1-Diethoxyethane;methylsulfinylmethane
CID 21997076
2-(Methylsulfinylmethyl)-1,3-dioxane
CID 54158171
1-Methoxy-1-(1-methylsulfanylethoxy)ethane
CID 59002642

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxy-2-methylsulfinylethane?
The IUPAC name of 1,1-diethoxy-2-methylsulfinylethane (CID 64640966) is 1,1-diethoxy-2-methylsulfinylethane.
What is the SMILES notation for 1,1-diethoxy-2-methylsulfinylethane?
The canonical SMILES for 1,1-diethoxy-2-methylsulfinylethane is CCOC(CS(C)=O)OCC.
What is the InChIKey of 1,1-diethoxy-2-methylsulfinylethane?
The InChIKey is XCTUBEXTFKGDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O3S/c1-4-9-7(10-5-2)6-11(3)8/h7H,4-6H2,1-3H3.
What are the key properties of 1,1-diethoxy-2-methylsulfinylethane?
1,1-diethoxy-2-methylsulfinylethane has a molecular weight of 180.27 g/mol, XLogP of 0.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxy-2-methylsulfinylethane is sourced from PubChem (CID 64640966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).