1,1-dimethoxy-2-methylsulfanylethane

C5H12O2S — CID 638113

IUPAC1,1-dimethoxy-2-methylsulfanylethane
SMILESCOC(CSC)OC
InChIInChI=1S/C5H12O2S/c1-6-5(7-2)4-8-3/h5H,4H2,1-3H3
InChIKeyDVOAQLUDKIFSNB-UHFFFAOYSA-N
MW136.22 g/mol
LogP0.97
Rot. Bonds4

About 1,1-dimethoxy-2-methylsulfanylethane

1,1-dimethoxy-2-methylsulfanylethane (PubChem CID 638113) has the molecular formula C5H12O2S and a molecular weight of 136.22 g/mol. Its IUPAC name is 1,1-dimethoxy-2-methylsulfanylethane.

Molecular Properties

Compound Name1,1-dimethoxy-2-methylsulfanylethane
PubChem CID638113
Molecular FormulaC5H12O2S
Molecular Weight136.22 g/mol
Exact Mass136.06
IUPAC Name1,1-dimethoxy-2-methylsulfanylethane
SMILESCOC(CSC)OC
InChIInChI=1S/C5H12O2S/c1-6-5(7-2)4-8-3/h5H,4H2,1-3H3
InChIKeyDVOAQLUDKIFSNB-UHFFFAOYSA-N
XLogP0.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.22
LogP ≤ 50.97
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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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxy-2-methylsulfanylethane?
The IUPAC name of 1,1-dimethoxy-2-methylsulfanylethane (CID 638113) is 1,1-dimethoxy-2-methylsulfanylethane.
What is the SMILES notation for 1,1-dimethoxy-2-methylsulfanylethane?
The canonical SMILES for 1,1-dimethoxy-2-methylsulfanylethane is COC(CSC)OC.
What is the InChIKey of 1,1-dimethoxy-2-methylsulfanylethane?
The InChIKey is DVOAQLUDKIFSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2S/c1-6-5(7-2)4-8-3/h5H,4H2,1-3H3.
What are the key properties of 1,1-dimethoxy-2-methylsulfanylethane?
1,1-dimethoxy-2-methylsulfanylethane has a molecular weight of 136.22 g/mol, XLogP of 0.97, 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-methylsulfanylethane is sourced from PubChem (CID 638113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).