1-methoxy-4-methylsulfanylbutane

C6H14OS — CID 88910080

IUPAC1-methoxy-4-methylsulfanylbutane
SMILESCOCCCCSC
InChIInChI=1S/C6H14OS/c1-7-5-3-4-6-8-2/h3-6H2,1-2H3
InChIKeyFNVDQOBCKOXODR-UHFFFAOYSA-N
MW134.24 g/mol
LogP1.78
Rot. Bonds5

About 1-methoxy-4-methylsulfanylbutane

1-methoxy-4-methylsulfanylbutane (PubChem CID 88910080) has the molecular formula C6H14OS and a molecular weight of 134.24 g/mol. Its IUPAC name is 1-methoxy-4-methylsulfanylbutane.

Molecular Properties

Compound Name1-methoxy-4-methylsulfanylbutane
PubChem CID88910080
Molecular FormulaC6H14OS
Molecular Weight134.24 g/mol
Exact Mass134.08
IUPAC Name1-methoxy-4-methylsulfanylbutane
SMILESCOCCCCSC
InChIInChI=1S/C6H14OS/c1-7-5-3-4-6-8-2/h3-6H2,1-2H3
InChIKeyFNVDQOBCKOXODR-UHFFFAOYSA-N
XLogP1.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.24
LogP ≤ 51.78
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-4-methylsulfanylbutane?
The IUPAC name of 1-methoxy-4-methylsulfanylbutane (CID 88910080) is 1-methoxy-4-methylsulfanylbutane.
What is the SMILES notation for 1-methoxy-4-methylsulfanylbutane?
The canonical SMILES for 1-methoxy-4-methylsulfanylbutane is COCCCCSC.
What is the InChIKey of 1-methoxy-4-methylsulfanylbutane?
The InChIKey is FNVDQOBCKOXODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14OS/c1-7-5-3-4-6-8-2/h3-6H2,1-2H3.
What are the key properties of 1-methoxy-4-methylsulfanylbutane?
1-methoxy-4-methylsulfanylbutane has a molecular weight of 134.24 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-methylsulfanylbutane is sourced from PubChem (CID 88910080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).