3-dodecylsulfanylpropoxymethylbenzene

C22H38OS — CID 162406739

IUPAC3-dodecylsulfanylpropoxymethylbenzene
SMILESCCCCCCCCCCCCSCCCOCc1ccccc1
InChIInChI=1S/C22H38OS/c1-2-3-4-5-6-7-8-9-10-14-19-24-20-15-18-23-21-22-16-12-11-13-17-22/h11-13,16-17H,2-10,14-15,18-21H2,1H3
InChIKeyHPHMFOQXSQQMKM-UHFFFAOYSA-N
MW350.61 g/mol
LogP7.25
Rot. Bonds17

About 3-dodecylsulfanylpropoxymethylbenzene

3-dodecylsulfanylpropoxymethylbenzene (PubChem CID 162406739) has the molecular formula C22H38OS and a molecular weight of 350.61 g/mol. Its IUPAC name is 3-dodecylsulfanylpropoxymethylbenzene.

Molecular Properties

Compound Name3-dodecylsulfanylpropoxymethylbenzene
PubChem CID162406739
Molecular FormulaC22H38OS
Molecular Weight350.61 g/mol
Exact Mass350.26
IUPAC Name3-dodecylsulfanylpropoxymethylbenzene
SMILESCCCCCCCCCCCCSCCCOCc1ccccc1
InChIInChI=1S/C22H38OS/c1-2-3-4-5-6-7-8-9-10-14-19-24-20-15-18-23-21-22-16-12-11-13-17-22/h11-13,16-17H,2-10,14-15,18-21H2,1H3
InChIKeyHPHMFOQXSQQMKM-UHFFFAOYSA-N
XLogP7.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.61
LogP ≤ 57.25
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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Frequently Asked Questions

What is the IUPAC name of 3-dodecylsulfanylpropoxymethylbenzene?
The IUPAC name of 3-dodecylsulfanylpropoxymethylbenzene (CID 162406739) is 3-dodecylsulfanylpropoxymethylbenzene.
What is the SMILES notation for 3-dodecylsulfanylpropoxymethylbenzene?
The canonical SMILES for 3-dodecylsulfanylpropoxymethylbenzene is CCCCCCCCCCCCSCCCOCc1ccccc1.
What is the InChIKey of 3-dodecylsulfanylpropoxymethylbenzene?
The InChIKey is HPHMFOQXSQQMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38OS/c1-2-3-4-5-6-7-8-9-10-14-19-24-20-15-18-23-21-22-16-12-11-13-17-22/h11-13,16-17H,2-10,14-15,18-21H2,1H3.
What are the key properties of 3-dodecylsulfanylpropoxymethylbenzene?
3-dodecylsulfanylpropoxymethylbenzene has a molecular weight of 350.61 g/mol, XLogP of 7.25, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecylsulfanylpropoxymethylbenzene is sourced from PubChem (CID 162406739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).