1-(2,2-diethoxyethylsulfanyl)-4-methylbenzene

C13H20O2S — CID 7015317

IUPAC1-(2,2-diethoxyethylsulfanyl)-4-methylbenzene
SMILESCCOC(CSc1ccc(C)cc1)OCC
InChIInChI=1S/C13H20O2S/c1-4-14-13(15-5-2)10-16-12-8-6-11(3)7-9-12/h6-9,13H,4-5,10H2,1-3H3
InChIKeyCZOGWUVOCUTQOV-UHFFFAOYSA-N
MW240.37 g/mol
LogP3.49
Rot. Bonds7

About 1-(2,2-diethoxyethylsulfanyl)-4-methylbenzene

1-(2,2-diethoxyethylsulfanyl)-4-methylbenzene (PubChem CID 7015317) has the molecular formula C13H20O2S and a molecular weight of 240.37 g/mol. Its IUPAC name is 1-(2,2-diethoxyethylsulfanyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(2,2-diethoxyethylsulfanyl)-4-methylbenzene
PubChem CID7015317
Molecular FormulaC13H20O2S
Molecular Weight240.37 g/mol
Exact Mass240.12
IUPAC Name1-(2,2-diethoxyethylsulfanyl)-4-methylbenzene
SMILESCCOC(CSc1ccc(C)cc1)OCC
InChIInChI=1S/C13H20O2S/c1-4-14-13(15-5-2)10-16-12-8-6-11(3)7-9-12/h6-9,13H,4-5,10H2,1-3H3
InChIKeyCZOGWUVOCUTQOV-UHFFFAOYSA-N
XLogP3.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethoxyethylsulfanyl)-4-methylbenzene?
The IUPAC name of 1-(2,2-diethoxyethylsulfanyl)-4-methylbenzene (CID 7015317) is 1-(2,2-diethoxyethylsulfanyl)-4-methylbenzene.
What is the SMILES notation for 1-(2,2-diethoxyethylsulfanyl)-4-methylbenzene?
The canonical SMILES for 1-(2,2-diethoxyethylsulfanyl)-4-methylbenzene is CCOC(CSc1ccc(C)cc1)OCC.
What is the InChIKey of 1-(2,2-diethoxyethylsulfanyl)-4-methylbenzene?
The InChIKey is CZOGWUVOCUTQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S/c1-4-14-13(15-5-2)10-16-12-8-6-11(3)7-9-12/h6-9,13H,4-5,10H2,1-3H3.
What are the key properties of 1-(2,2-diethoxyethylsulfanyl)-4-methylbenzene?
1-(2,2-diethoxyethylsulfanyl)-4-methylbenzene has a molecular weight of 240.37 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethoxyethylsulfanyl)-4-methylbenzene is sourced from PubChem (CID 7015317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).