1-decylsulfinylethanol

C12H26O2S — CID 87617224

IUPAC1-decylsulfinylethanol
SMILESCCCCCCCCCCS(=O)C(C)O
InChIInChI=1S/C12H26O2S/c1-3-4-5-6-7-8-9-10-11-15(14)12(2)13/h12-13H,3-11H2,1-2H3
InChIKeyPGPYBYDBFPLBRJ-UHFFFAOYSA-N
MW234.40 g/mol
LogP3.21
Rot. Bonds10

About 1-decylsulfinylethanol

1-decylsulfinylethanol (PubChem CID 87617224) has the molecular formula C12H26O2S and a molecular weight of 234.40 g/mol. Its IUPAC name is 1-decylsulfinylethanol.

Molecular Properties

Compound Name1-decylsulfinylethanol
PubChem CID87617224
Molecular FormulaC12H26O2S
Molecular Weight234.40 g/mol
Exact Mass234.17
IUPAC Name1-decylsulfinylethanol
SMILESCCCCCCCCCCS(=O)C(C)O
InChIInChI=1S/C12H26O2S/c1-3-4-5-6-7-8-9-10-11-15(14)12(2)13/h12-13H,3-11H2,1-2H3
InChIKeyPGPYBYDBFPLBRJ-UHFFFAOYSA-N
XLogP3.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.40
LogP ≤ 53.21
H-Bond Donors ≤ 51
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-decylsulfinylethanol?
The IUPAC name of 1-decylsulfinylethanol (CID 87617224) is 1-decylsulfinylethanol.
What is the SMILES notation for 1-decylsulfinylethanol?
The canonical SMILES for 1-decylsulfinylethanol is CCCCCCCCCCS(=O)C(C)O.
What is the InChIKey of 1-decylsulfinylethanol?
The InChIKey is PGPYBYDBFPLBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O2S/c1-3-4-5-6-7-8-9-10-11-15(14)12(2)13/h12-13H,3-11H2,1-2H3.
What are the key properties of 1-decylsulfinylethanol?
1-decylsulfinylethanol has a molecular weight of 234.40 g/mol, XLogP of 3.21, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decylsulfinylethanol is sourced from PubChem (CID 87617224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).