1-butoxy-13-ethylsulfinyltridecane

C19H40O2S — CID 126585887

IUPAC1-butoxy-13-ethylsulfinyltridecane
SMILESCCCCOCCCCCCCCCCCCCS(=O)CC
InChIInChI=1S/C19H40O2S/c1-3-5-17-21-18-15-13-11-9-7-6-8-10-12-14-16-19-22(20)4-2/h3-19H2,1-2H3
InChIKeyYJKKMMZRJKDAOQ-UHFFFAOYSA-N
MW332.59 g/mol
LogP5.86
Rot. Bonds18

About 1-butoxy-13-ethylsulfinyltridecane

1-butoxy-13-ethylsulfinyltridecane (PubChem CID 126585887) has the molecular formula C19H40O2S and a molecular weight of 332.59 g/mol. Its IUPAC name is 1-butoxy-13-ethylsulfinyltridecane.

Molecular Properties

Compound Name1-butoxy-13-ethylsulfinyltridecane
PubChem CID126585887
Molecular FormulaC19H40O2S
Molecular Weight332.59 g/mol
Exact Mass332.27
IUPAC Name1-butoxy-13-ethylsulfinyltridecane
SMILESCCCCOCCCCCCCCCCCCCS(=O)CC
InChIInChI=1S/C19H40O2S/c1-3-5-17-21-18-15-13-11-9-7-6-8-10-12-14-16-19-22(20)4-2/h3-19H2,1-2H3
InChIKeyYJKKMMZRJKDAOQ-UHFFFAOYSA-N
XLogP5.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.59
LogP ≤ 55.86
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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Related Compounds

1-ethylsulfinyloctane
CID 54141160
1-ethylsulfinylhexane
CID 18965294
1-[2-(2-dodecoxyethylsulfinyl)ethoxy]dodecane
CID 14172770
sodium;1-dodecoxydodecane;sulfite
CID 89262454
1,10-bis(2-butoxyethoxy)decane
CID 90257337
1-butoxydotriacontane
CID 91693232
1-butoxybutane;1-octadecoxyoctadecane
CID 174669460
1-ethoxy-4-(4-ethoxybutylsulfinyl)butane
CID 170104267
1-heptadecylsulfinylheptadecane
CID 54059826
1-dodecoxyhexadecane
CID 22256973
1-decoxydocosane
CID 87077677
1-heptoxydocosane
CID 91692957

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-13-ethylsulfinyltridecane?
The IUPAC name of 1-butoxy-13-ethylsulfinyltridecane (CID 126585887) is 1-butoxy-13-ethylsulfinyltridecane.
What is the SMILES notation for 1-butoxy-13-ethylsulfinyltridecane?
The canonical SMILES for 1-butoxy-13-ethylsulfinyltridecane is CCCCOCCCCCCCCCCCCCS(=O)CC.
What is the InChIKey of 1-butoxy-13-ethylsulfinyltridecane?
The InChIKey is YJKKMMZRJKDAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40O2S/c1-3-5-17-21-18-15-13-11-9-7-6-8-10-12-14-16-19-22(20)4-2/h3-19H2,1-2H3.
What are the key properties of 1-butoxy-13-ethylsulfinyltridecane?
1-butoxy-13-ethylsulfinyltridecane has a molecular weight of 332.59 g/mol, XLogP of 5.86, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-13-ethylsulfinyltridecane is sourced from PubChem (CID 126585887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).