2-methoxyethylsulfanylbenzene

C9H12OS — CID 4056174

IUPAC2-methoxyethylsulfanylbenzene
SMILESCOCCSc1ccccc1
InChIInChI=1S/C9H12OS/c1-10-7-8-11-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyONVZBVAUSAELNQ-UHFFFAOYSA-N
MW168.26 g/mol
LogP2.43
Rot. Bonds4

About 2-methoxyethylsulfanylbenzene

2-methoxyethylsulfanylbenzene (PubChem CID 4056174) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is 2-methoxyethylsulfanylbenzene.

Molecular Properties

Compound Name2-methoxyethylsulfanylbenzene
PubChem CID4056174
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Name2-methoxyethylsulfanylbenzene
SMILESCOCCSc1ccccc1
InChIInChI=1S/C9H12OS/c1-10-7-8-11-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyONVZBVAUSAELNQ-UHFFFAOYSA-N
XLogP2.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 52.43
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 2-methoxyethylsulfanylbenzene?
The IUPAC name of 2-methoxyethylsulfanylbenzene (CID 4056174) is 2-methoxyethylsulfanylbenzene.
What is the SMILES notation for 2-methoxyethylsulfanylbenzene?
The canonical SMILES for 2-methoxyethylsulfanylbenzene is COCCSc1ccccc1.
What is the InChIKey of 2-methoxyethylsulfanylbenzene?
The InChIKey is ONVZBVAUSAELNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS/c1-10-7-8-11-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3.
What are the key properties of 2-methoxyethylsulfanylbenzene?
2-methoxyethylsulfanylbenzene has a molecular weight of 168.26 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethylsulfanylbenzene is sourced from PubChem (CID 4056174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).