1,1-dimethoxy-2-methylsulfinylethane

C5H12O3S — CID 638114

IUPAC1,1-dimethoxy-2-methylsulfinylethane
SMILESCOC(CS(C)=O)OC
InChIInChI=1S/C5H12O3S/c1-7-5(8-2)4-9(3)6/h5H,4H2,1-3H3
InChIKeyPJKSGWVYRQVQEW-UHFFFAOYSA-N
MW152.21 g/mol
LogP-0.02
Rot. Bonds4

About 1,1-dimethoxy-2-methylsulfinylethane

1,1-dimethoxy-2-methylsulfinylethane (PubChem CID 638114) has the molecular formula C5H12O3S and a molecular weight of 152.21 g/mol. Its IUPAC name is 1,1-dimethoxy-2-methylsulfinylethane.

Molecular Properties

Compound Name1,1-dimethoxy-2-methylsulfinylethane
PubChem CID638114
Molecular FormulaC5H12O3S
Molecular Weight152.21 g/mol
Exact Mass152.05
IUPAC Name1,1-dimethoxy-2-methylsulfinylethane
SMILESCOC(CS(C)=O)OC
InChIInChI=1S/C5H12O3S/c1-7-5(8-2)4-9(3)6/h5H,4H2,1-3H3
InChIKeyPJKSGWVYRQVQEW-UHFFFAOYSA-N
XLogP-0.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.21
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,1-dimethoxy-2-methylsulfinylethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxy-2-methylsulfinylethane?
The IUPAC name of 1,1-dimethoxy-2-methylsulfinylethane (CID 638114) is 1,1-dimethoxy-2-methylsulfinylethane.
What is the SMILES notation for 1,1-dimethoxy-2-methylsulfinylethane?
The canonical SMILES for 1,1-dimethoxy-2-methylsulfinylethane is COC(CS(C)=O)OC.
What is the InChIKey of 1,1-dimethoxy-2-methylsulfinylethane?
The InChIKey is PJKSGWVYRQVQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O3S/c1-7-5(8-2)4-9(3)6/h5H,4H2,1-3H3.
What are the key properties of 1,1-dimethoxy-2-methylsulfinylethane?
1,1-dimethoxy-2-methylsulfinylethane has a molecular weight of 152.21 g/mol, XLogP of -0.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxy-2-methylsulfinylethane is sourced from PubChem (CID 638114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).