1-methoxy-3-methylsulfinylpropane

C5H12O2S — CID 54093955

IUPAC1-methoxy-3-methylsulfinylpropane
SMILESCOCCCS(C)=O
InChIInChI=1S/C5H12O2S/c1-7-4-3-5-8(2)6/h3-5H2,1-2H3
InChIKeyMVUBMFHNQUEIFC-UHFFFAOYSA-N
MW136.22 g/mol
LogP0.40
Rot. Bonds4

About 1-methoxy-3-methylsulfinylpropane

1-methoxy-3-methylsulfinylpropane (PubChem CID 54093955) has the molecular formula C5H12O2S and a molecular weight of 136.22 g/mol. Its IUPAC name is 1-methoxy-3-methylsulfinylpropane.

Molecular Properties

Compound Name1-methoxy-3-methylsulfinylpropane
PubChem CID54093955
Molecular FormulaC5H12O2S
Molecular Weight136.22 g/mol
Exact Mass136.06
IUPAC Name1-methoxy-3-methylsulfinylpropane
SMILESCOCCCS(C)=O
InChIInChI=1S/C5H12O2S/c1-7-4-3-5-8(2)6/h3-5H2,1-2H3
InChIKeyMVUBMFHNQUEIFC-UHFFFAOYSA-N
XLogP0.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.22
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-methylsulfinylpropane?
The IUPAC name of 1-methoxy-3-methylsulfinylpropane (CID 54093955) is 1-methoxy-3-methylsulfinylpropane.
What is the SMILES notation for 1-methoxy-3-methylsulfinylpropane?
The canonical SMILES for 1-methoxy-3-methylsulfinylpropane is COCCCS(C)=O.
What is the InChIKey of 1-methoxy-3-methylsulfinylpropane?
The InChIKey is MVUBMFHNQUEIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2S/c1-7-4-3-5-8(2)6/h3-5H2,1-2H3.
What are the key properties of 1-methoxy-3-methylsulfinylpropane?
1-methoxy-3-methylsulfinylpropane has a molecular weight of 136.22 g/mol, XLogP of 0.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-methylsulfinylpropane is sourced from PubChem (CID 54093955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).