1,3-dimethyl-2-octadecylsulfinylbenzene

C26H46OS — CID 10319183

IUPAC1,3-dimethyl-2-octadecylsulfinylbenzene
SMILESCCCCCCCCCCCCCCCCCCS(=O)c1c(C)cccc1C
InChIInChI=1S/C26H46OS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-28(27)26-24(2)21-20-22-25(26)3/h20-22H,4-19,23H2,1-3H3
InChIKeyPSONLPHECXMDSJ-UHFFFAOYSA-N
MW406.72 g/mol
LogP8.67
Rot. Bonds18

About 1,3-dimethyl-2-octadecylsulfinylbenzene

1,3-dimethyl-2-octadecylsulfinylbenzene (PubChem CID 10319183) has the molecular formula C26H46OS and a molecular weight of 406.72 g/mol. Its IUPAC name is 1,3-dimethyl-2-octadecylsulfinylbenzene.

Molecular Properties

Compound Name1,3-dimethyl-2-octadecylsulfinylbenzene
PubChem CID10319183
Molecular FormulaC26H46OS
Molecular Weight406.72 g/mol
Exact Mass406.33
IUPAC Name1,3-dimethyl-2-octadecylsulfinylbenzene
SMILESCCCCCCCCCCCCCCCCCCS(=O)c1c(C)cccc1C
InChIInChI=1S/C26H46OS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-28(27)26-24(2)21-20-22-25(26)3/h20-22H,4-19,23H2,1-3H3
InChIKeyPSONLPHECXMDSJ-UHFFFAOYSA-N
XLogP8.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.72
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1,3-dimethyl-2-octadecylsulfinylbenzene?
The IUPAC name of 1,3-dimethyl-2-octadecylsulfinylbenzene (CID 10319183) is 1,3-dimethyl-2-octadecylsulfinylbenzene.
What is the SMILES notation for 1,3-dimethyl-2-octadecylsulfinylbenzene?
The canonical SMILES for 1,3-dimethyl-2-octadecylsulfinylbenzene is CCCCCCCCCCCCCCCCCCS(=O)c1c(C)cccc1C.
What is the InChIKey of 1,3-dimethyl-2-octadecylsulfinylbenzene?
The InChIKey is PSONLPHECXMDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46OS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-28(27)26-24(2)21-20-22-25(26)3/h20-22H,4-19,23H2,1-3H3.
What are the key properties of 1,3-dimethyl-2-octadecylsulfinylbenzene?
1,3-dimethyl-2-octadecylsulfinylbenzene has a molecular weight of 406.72 g/mol, XLogP of 8.67, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-octadecylsulfinylbenzene is sourced from PubChem (CID 10319183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).