1-fluoro-4-[methoxy(phenyl)methyl]sulfanylbenzene

C14H13FOS — CID 102287417

IUPAC1-fluoro-4-[methoxy(phenyl)methyl]sulfanylbenzene
SMILESCOC(Sc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C14H13FOS/c1-16-14(11-5-3-2-4-6-11)17-13-9-7-12(15)8-10-13/h2-10,14H,1H3
InChIKeyTXEQOPWWPDXUSF-UHFFFAOYSA-N
MW248.32 g/mol
LogP4.26
Rot. Bonds4

About 1-fluoro-4-[methoxy(phenyl)methyl]sulfanylbenzene

1-fluoro-4-[methoxy(phenyl)methyl]sulfanylbenzene (PubChem CID 102287417) has the molecular formula C14H13FOS and a molecular weight of 248.32 g/mol. Its IUPAC name is 1-fluoro-4-[methoxy(phenyl)methyl]sulfanylbenzene.

Molecular Properties

Compound Name1-fluoro-4-[methoxy(phenyl)methyl]sulfanylbenzene
PubChem CID102287417
Molecular FormulaC14H13FOS
Molecular Weight248.32 g/mol
Exact Mass248.07
IUPAC Name1-fluoro-4-[methoxy(phenyl)methyl]sulfanylbenzene
SMILESCOC(Sc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C14H13FOS/c1-16-14(11-5-3-2-4-6-11)17-13-9-7-12(15)8-10-13/h2-10,14H,1H3
InChIKeyTXEQOPWWPDXUSF-UHFFFAOYSA-N
XLogP4.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-fluoro-4-[methoxy(phenyl)methyl]sulfanylbenzene 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-[methoxy(phenyl)methyl]sulfanylbenzene?
The IUPAC name of 1-fluoro-4-[methoxy(phenyl)methyl]sulfanylbenzene (CID 102287417) is 1-fluoro-4-[methoxy(phenyl)methyl]sulfanylbenzene.
What is the SMILES notation for 1-fluoro-4-[methoxy(phenyl)methyl]sulfanylbenzene?
The canonical SMILES for 1-fluoro-4-[methoxy(phenyl)methyl]sulfanylbenzene is COC(Sc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of 1-fluoro-4-[methoxy(phenyl)methyl]sulfanylbenzene?
The InChIKey is TXEQOPWWPDXUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FOS/c1-16-14(11-5-3-2-4-6-11)17-13-9-7-12(15)8-10-13/h2-10,14H,1H3.
What are the key properties of 1-fluoro-4-[methoxy(phenyl)methyl]sulfanylbenzene?
1-fluoro-4-[methoxy(phenyl)methyl]sulfanylbenzene has a molecular weight of 248.32 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[methoxy(phenyl)methyl]sulfanylbenzene is sourced from PubChem (CID 102287417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).