1-ethylsulfanyl-4-methoxybutane

C7H16OS — CID 54469184

IUPAC1-ethylsulfanyl-4-methoxybutane
SMILESCCSCCCCOC
InChIInChI=1S/C7H16OS/c1-3-9-7-5-4-6-8-2/h3-7H2,1-2H3
InChIKeyHTTRCYKPDYZPHA-UHFFFAOYSA-N
MW148.27 g/mol
LogP2.17
Rot. Bonds6

About 1-ethylsulfanyl-4-methoxybutane

1-ethylsulfanyl-4-methoxybutane (PubChem CID 54469184) has the molecular formula C7H16OS and a molecular weight of 148.27 g/mol. Its IUPAC name is 1-ethylsulfanyl-4-methoxybutane.

Molecular Properties

Compound Name1-ethylsulfanyl-4-methoxybutane
PubChem CID54469184
Molecular FormulaC7H16OS
Molecular Weight148.27 g/mol
Exact Mass148.09
IUPAC Name1-ethylsulfanyl-4-methoxybutane
SMILESCCSCCCCOC
InChIInChI=1S/C7H16OS/c1-3-9-7-5-4-6-8-2/h3-7H2,1-2H3
InChIKeyHTTRCYKPDYZPHA-UHFFFAOYSA-N
XLogP2.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.27
LogP ≤ 52.17
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-ethylsulfanyl-4-methoxybutane?
The IUPAC name of 1-ethylsulfanyl-4-methoxybutane (CID 54469184) is 1-ethylsulfanyl-4-methoxybutane.
What is the SMILES notation for 1-ethylsulfanyl-4-methoxybutane?
The canonical SMILES for 1-ethylsulfanyl-4-methoxybutane is CCSCCCCOC.
What is the InChIKey of 1-ethylsulfanyl-4-methoxybutane?
The InChIKey is HTTRCYKPDYZPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16OS/c1-3-9-7-5-4-6-8-2/h3-7H2,1-2H3.
What are the key properties of 1-ethylsulfanyl-4-methoxybutane?
1-ethylsulfanyl-4-methoxybutane has a molecular weight of 148.27 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-4-methoxybutane is sourced from PubChem (CID 54469184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).