1-methoxyethylsulfanylbenzene

C9H12OS — CID 13358293

IUPAC1-methoxyethylsulfanylbenzene
SMILESCOC(C)Sc1ccccc1
InChIInChI=1S/C9H12OS/c1-8(10-2)11-9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyNDPUEWRCDBQAQI-UHFFFAOYSA-N
MW168.26 g/mol
LogP2.77
Rot. Bonds3

About 1-methoxyethylsulfanylbenzene

1-methoxyethylsulfanylbenzene (PubChem CID 13358293) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is 1-methoxyethylsulfanylbenzene.

Molecular Properties

Compound Name1-methoxyethylsulfanylbenzene
PubChem CID13358293
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Name1-methoxyethylsulfanylbenzene
SMILESCOC(C)Sc1ccccc1
InChIInChI=1S/C9H12OS/c1-8(10-2)11-9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyNDPUEWRCDBQAQI-UHFFFAOYSA-N
XLogP2.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 52.77
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-methoxyethylsulfanylbenzene?
The IUPAC name of 1-methoxyethylsulfanylbenzene (CID 13358293) is 1-methoxyethylsulfanylbenzene.
What is the SMILES notation for 1-methoxyethylsulfanylbenzene?
The canonical SMILES for 1-methoxyethylsulfanylbenzene is COC(C)Sc1ccccc1.
What is the InChIKey of 1-methoxyethylsulfanylbenzene?
The InChIKey is NDPUEWRCDBQAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS/c1-8(10-2)11-9-6-4-3-5-7-9/h3-8H,1-2H3.
What are the key properties of 1-methoxyethylsulfanylbenzene?
1-methoxyethylsulfanylbenzene has a molecular weight of 168.26 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxyethylsulfanylbenzene is sourced from PubChem (CID 13358293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).