1-fluoro-4-[2-(2-methoxyethylsulfanyl)propan-2-yl]-2-methylbenzene

C13H19FOS — CID 131983729

IUPAC1-fluoro-4-[2-(2-methoxyethylsulfanyl)propan-2-yl]-2-methylbenzene
SMILESCOCCSC(C)(C)c1ccc(F)c(C)c1
InChIInChI=1S/C13H19FOS/c1-10-9-11(5-6-12(10)14)13(2,3)16-8-7-15-4/h5-6,9H,7-8H2,1-4H3
InChIKeyMJJJVQLDOJRNFZ-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.75
Rot. Bonds5

About 1-fluoro-4-[2-(2-methoxyethylsulfanyl)propan-2-yl]-2-methylbenzene

1-fluoro-4-[2-(2-methoxyethylsulfanyl)propan-2-yl]-2-methylbenzene (PubChem CID 131983729) has the molecular formula C13H19FOS and a molecular weight of 242.36 g/mol. Its IUPAC name is 1-fluoro-4-[2-(2-methoxyethylsulfanyl)propan-2-yl]-2-methylbenzene.

Molecular Properties

Compound Name1-fluoro-4-[2-(2-methoxyethylsulfanyl)propan-2-yl]-2-methylbenzene
PubChem CID131983729
Molecular FormulaC13H19FOS
Molecular Weight242.36 g/mol
Exact Mass242.11
IUPAC Name1-fluoro-4-[2-(2-methoxyethylsulfanyl)propan-2-yl]-2-methylbenzene
SMILESCOCCSC(C)(C)c1ccc(F)c(C)c1
InChIInChI=1S/C13H19FOS/c1-10-9-11(5-6-12(10)14)13(2,3)16-8-7-15-4/h5-6,9H,7-8H2,1-4H3
InChIKeyMJJJVQLDOJRNFZ-UHFFFAOYSA-N
XLogP3.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-fluoro-4-[2-(2-methoxyethylsulfanyl)propan-2-yl]-2-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[2-(2-methoxyethylsulfanyl)propan-2-yl]-2-methylbenzene?
The IUPAC name of 1-fluoro-4-[2-(2-methoxyethylsulfanyl)propan-2-yl]-2-methylbenzene (CID 131983729) is 1-fluoro-4-[2-(2-methoxyethylsulfanyl)propan-2-yl]-2-methylbenzene.
What is the SMILES notation for 1-fluoro-4-[2-(2-methoxyethylsulfanyl)propan-2-yl]-2-methylbenzene?
The canonical SMILES for 1-fluoro-4-[2-(2-methoxyethylsulfanyl)propan-2-yl]-2-methylbenzene is COCCSC(C)(C)c1ccc(F)c(C)c1.
What is the InChIKey of 1-fluoro-4-[2-(2-methoxyethylsulfanyl)propan-2-yl]-2-methylbenzene?
The InChIKey is MJJJVQLDOJRNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FOS/c1-10-9-11(5-6-12(10)14)13(2,3)16-8-7-15-4/h5-6,9H,7-8H2,1-4H3.
What are the key properties of 1-fluoro-4-[2-(2-methoxyethylsulfanyl)propan-2-yl]-2-methylbenzene?
1-fluoro-4-[2-(2-methoxyethylsulfanyl)propan-2-yl]-2-methylbenzene has a molecular weight of 242.36 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[2-(2-methoxyethylsulfanyl)propan-2-yl]-2-methylbenzene is sourced from PubChem (CID 131983729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).