1-ethoxy-4-(4-ethoxybutylsulfinyl)butane

C12H26O3S — CID 170104267

IUPAC1-ethoxy-4-(4-ethoxybutylsulfinyl)butane
SMILESCCOCCCCS(=O)CCCCOCC
InChIInChI=1S/C12H26O3S/c1-3-14-9-5-7-11-16(13)12-8-6-10-15-4-2/h3-12H2,1-2H3
InChIKeySZFVCFIQJJKBAN-UHFFFAOYSA-N
MW250.40 g/mol
LogP2.37
Rot. Bonds12

About 1-ethoxy-4-(4-ethoxybutylsulfinyl)butane

1-ethoxy-4-(4-ethoxybutylsulfinyl)butane (PubChem CID 170104267) has the molecular formula C12H26O3S and a molecular weight of 250.40 g/mol. Its IUPAC name is 1-ethoxy-4-(4-ethoxybutylsulfinyl)butane.

Molecular Properties

Compound Name1-ethoxy-4-(4-ethoxybutylsulfinyl)butane
PubChem CID170104267
Molecular FormulaC12H26O3S
Molecular Weight250.40 g/mol
Exact Mass250.16
IUPAC Name1-ethoxy-4-(4-ethoxybutylsulfinyl)butane
SMILESCCOCCCCS(=O)CCCCOCC
InChIInChI=1S/C12H26O3S/c1-3-14-9-5-7-11-16(13)12-8-6-10-15-4-2/h3-12H2,1-2H3
InChIKeySZFVCFIQJJKBAN-UHFFFAOYSA-N
XLogP2.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.40
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-ethoxy-4-(4-ethoxybutylsulfinyl)butane?
The IUPAC name of 1-ethoxy-4-(4-ethoxybutylsulfinyl)butane (CID 170104267) is 1-ethoxy-4-(4-ethoxybutylsulfinyl)butane.
What is the SMILES notation for 1-ethoxy-4-(4-ethoxybutylsulfinyl)butane?
The canonical SMILES for 1-ethoxy-4-(4-ethoxybutylsulfinyl)butane is CCOCCCCS(=O)CCCCOCC.
What is the InChIKey of 1-ethoxy-4-(4-ethoxybutylsulfinyl)butane?
The InChIKey is SZFVCFIQJJKBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O3S/c1-3-14-9-5-7-11-16(13)12-8-6-10-15-4-2/h3-12H2,1-2H3.
What are the key properties of 1-ethoxy-4-(4-ethoxybutylsulfinyl)butane?
1-ethoxy-4-(4-ethoxybutylsulfinyl)butane has a molecular weight of 250.40 g/mol, XLogP of 2.37, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-4-(4-ethoxybutylsulfinyl)butane is sourced from PubChem (CID 170104267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).