1-ethoxyethylsulfanylbenzene

C10H14OS — CID 10856138

IUPAC1-ethoxyethylsulfanylbenzene
SMILESCCOC(C)Sc1ccccc1
InChIInChI=1S/C10H14OS/c1-3-11-9(2)12-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKeyBRASONDSQAWKJQ-UHFFFAOYSA-N
MW182.29 g/mol
LogP3.16
Rot. Bonds4

About 1-ethoxyethylsulfanylbenzene

1-ethoxyethylsulfanylbenzene (PubChem CID 10856138) has the molecular formula C10H14OS and a molecular weight of 182.29 g/mol. Its IUPAC name is 1-ethoxyethylsulfanylbenzene.

Molecular Properties

Compound Name1-ethoxyethylsulfanylbenzene
PubChem CID10856138
Molecular FormulaC10H14OS
Molecular Weight182.29 g/mol
Exact Mass182.08
IUPAC Name1-ethoxyethylsulfanylbenzene
SMILESCCOC(C)Sc1ccccc1
InChIInChI=1S/C10H14OS/c1-3-11-9(2)12-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKeyBRASONDSQAWKJQ-UHFFFAOYSA-N
XLogP3.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 53.16
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-ethoxyethylsulfanylbenzene?
The IUPAC name of 1-ethoxyethylsulfanylbenzene (CID 10856138) is 1-ethoxyethylsulfanylbenzene.
What is the SMILES notation for 1-ethoxyethylsulfanylbenzene?
The canonical SMILES for 1-ethoxyethylsulfanylbenzene is CCOC(C)Sc1ccccc1.
What is the InChIKey of 1-ethoxyethylsulfanylbenzene?
The InChIKey is BRASONDSQAWKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14OS/c1-3-11-9(2)12-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3.
What are the key properties of 1-ethoxyethylsulfanylbenzene?
1-ethoxyethylsulfanylbenzene has a molecular weight of 182.29 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxyethylsulfanylbenzene is sourced from PubChem (CID 10856138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).