4-fluoro-4-[(2-fluorophenyl)methyl]thiane

C12H14F2S — CID 84726026

IUPAC4-fluoro-4-[(2-fluorophenyl)methyl]thiane
SMILESFc1ccccc1CC1(F)CCSCC1
InChIInChI=1S/C12H14F2S/c13-11-4-2-1-3-10(11)9-12(14)5-7-15-8-6-12/h1-4H,5-9H2
InChIKeyIHEMSAVDSZWCNU-UHFFFAOYSA-N
MW228.31 g/mol
LogP3.60
Rot. Bonds2

About 4-fluoro-4-[(2-fluorophenyl)methyl]thiane

4-fluoro-4-[(2-fluorophenyl)methyl]thiane (PubChem CID 84726026) has the molecular formula C12H14F2S and a molecular weight of 228.31 g/mol. Its IUPAC name is 4-fluoro-4-[(2-fluorophenyl)methyl]thiane.

Molecular Properties

Compound Name4-fluoro-4-[(2-fluorophenyl)methyl]thiane
PubChem CID84726026
Molecular FormulaC12H14F2S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Name4-fluoro-4-[(2-fluorophenyl)methyl]thiane
SMILESFc1ccccc1CC1(F)CCSCC1
InChIInChI=1S/C12H14F2S/c13-11-4-2-1-3-10(11)9-12(14)5-7-15-8-6-12/h1-4H,5-9H2
InChIKeyIHEMSAVDSZWCNU-UHFFFAOYSA-N
XLogP3.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 115058741
1-[1-[(2-fluorophenyl)methyl]cyclopropyl]-N-methylethanamine
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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-[(2-fluorophenyl)methyl]thiane?
The IUPAC name of 4-fluoro-4-[(2-fluorophenyl)methyl]thiane (CID 84726026) is 4-fluoro-4-[(2-fluorophenyl)methyl]thiane.
What is the SMILES notation for 4-fluoro-4-[(2-fluorophenyl)methyl]thiane?
The canonical SMILES for 4-fluoro-4-[(2-fluorophenyl)methyl]thiane is Fc1ccccc1CC1(F)CCSCC1.
What is the InChIKey of 4-fluoro-4-[(2-fluorophenyl)methyl]thiane?
The InChIKey is IHEMSAVDSZWCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2S/c13-11-4-2-1-3-10(11)9-12(14)5-7-15-8-6-12/h1-4H,5-9H2.
What are the key properties of 4-fluoro-4-[(2-fluorophenyl)methyl]thiane?
4-fluoro-4-[(2-fluorophenyl)methyl]thiane has a molecular weight of 228.31 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-[(2-fluorophenyl)methyl]thiane is sourced from PubChem (CID 84726026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).