2-dodecylsulfinyl-1-phenylethanol

C20H34O2S — CID 3660327

IUPAC2-dodecylsulfinyl-1-phenylethanol
SMILESCCCCCCCCCCCCS(=O)CC(O)c1ccccc1
InChIInChI=1S/C20H34O2S/c1-2-3-4-5-6-7-8-9-10-14-17-23(22)18-20(21)19-15-12-11-13-16-19/h11-13,15-16,20-21H,2-10,14,17-18H2,1H3
InChIKeyJGFMVVKNYQLJOQ-UHFFFAOYSA-N
MW338.56 g/mol
LogP5.39
Rot. Bonds14

About 2-dodecylsulfinyl-1-phenylethanol

2-dodecylsulfinyl-1-phenylethanol (PubChem CID 3660327) has the molecular formula C20H34O2S and a molecular weight of 338.56 g/mol. Its IUPAC name is 2-dodecylsulfinyl-1-phenylethanol.

Molecular Properties

Compound Name2-dodecylsulfinyl-1-phenylethanol
PubChem CID3660327
Molecular FormulaC20H34O2S
Molecular Weight338.56 g/mol
Exact Mass338.23
IUPAC Name2-dodecylsulfinyl-1-phenylethanol
SMILESCCCCCCCCCCCCS(=O)CC(O)c1ccccc1
InChIInChI=1S/C20H34O2S/c1-2-3-4-5-6-7-8-9-10-14-17-23(22)18-20(21)19-15-12-11-13-16-19/h11-13,15-16,20-21H,2-10,14,17-18H2,1H3
InChIKeyJGFMVVKNYQLJOQ-UHFFFAOYSA-N
XLogP5.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.56
LogP ≤ 55.39
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 2-dodecylsulfinyl-1-phenylethanol?
The IUPAC name of 2-dodecylsulfinyl-1-phenylethanol (CID 3660327) is 2-dodecylsulfinyl-1-phenylethanol.
What is the SMILES notation for 2-dodecylsulfinyl-1-phenylethanol?
The canonical SMILES for 2-dodecylsulfinyl-1-phenylethanol is CCCCCCCCCCCCS(=O)CC(O)c1ccccc1.
What is the InChIKey of 2-dodecylsulfinyl-1-phenylethanol?
The InChIKey is JGFMVVKNYQLJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O2S/c1-2-3-4-5-6-7-8-9-10-14-17-23(22)18-20(21)19-15-12-11-13-16-19/h11-13,15-16,20-21H,2-10,14,17-18H2,1H3.
What are the key properties of 2-dodecylsulfinyl-1-phenylethanol?
2-dodecylsulfinyl-1-phenylethanol has a molecular weight of 338.56 g/mol, XLogP of 5.39, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecylsulfinyl-1-phenylethanol is sourced from PubChem (CID 3660327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).