1-ethoxyethylsulfanylmethylbenzene

C11H16OS — CID 121217266

IUPAC1-ethoxyethylsulfanylmethylbenzene
SMILESCCOC(C)SCc1ccccc1
InChIInChI=1S/C11H16OS/c1-3-12-10(2)13-9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
InChIKeyGIAKJMYUJGZZQO-UHFFFAOYSA-N
MW196.32 g/mol
LogP3.30
Rot. Bonds5

About 1-ethoxyethylsulfanylmethylbenzene

1-ethoxyethylsulfanylmethylbenzene (PubChem CID 121217266) has the molecular formula C11H16OS and a molecular weight of 196.32 g/mol. Its IUPAC name is 1-ethoxyethylsulfanylmethylbenzene.

Molecular Properties

Compound Name1-ethoxyethylsulfanylmethylbenzene
PubChem CID121217266
Molecular FormulaC11H16OS
Molecular Weight196.32 g/mol
Exact Mass196.09
IUPAC Name1-ethoxyethylsulfanylmethylbenzene
SMILESCCOC(C)SCc1ccccc1
InChIInChI=1S/C11H16OS/c1-3-12-10(2)13-9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
InChIKeyGIAKJMYUJGZZQO-UHFFFAOYSA-N
XLogP3.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.32
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-ethoxyethylsulfanylmethylbenzene?
The IUPAC name of 1-ethoxyethylsulfanylmethylbenzene (CID 121217266) is 1-ethoxyethylsulfanylmethylbenzene.
What is the SMILES notation for 1-ethoxyethylsulfanylmethylbenzene?
The canonical SMILES for 1-ethoxyethylsulfanylmethylbenzene is CCOC(C)SCc1ccccc1.
What is the InChIKey of 1-ethoxyethylsulfanylmethylbenzene?
The InChIKey is GIAKJMYUJGZZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16OS/c1-3-12-10(2)13-9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3.
What are the key properties of 1-ethoxyethylsulfanylmethylbenzene?
1-ethoxyethylsulfanylmethylbenzene has a molecular weight of 196.32 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxyethylsulfanylmethylbenzene is sourced from PubChem (CID 121217266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).