3-fluoro-4-[5-(2-fluoro-4-hydroxyphenyl)-4-methylthiophen-2-yl]phenol

C17H12F2O2S — CID 71624798

IUPAC3-fluoro-4-[5-(2-fluoro-4-hydroxyphenyl)-4-methylthiophen-2-yl]phenol
SMILESCc1cc(-c2ccc(O)cc2F)sc1-c1ccc(O)cc1F
InChIInChI=1S/C17H12F2O2S/c1-9-6-16(12-4-2-10(20)7-14(12)18)22-17(9)13-5-3-11(21)8-15(13)19/h2-8,20-21H,1H3
InChIKeyGNILTJBSDFLHKN-UHFFFAOYSA-N
MW318.34 g/mol
LogP5.08
Rot. Bonds2

About 3-fluoro-4-[5-(2-fluoro-4-hydroxyphenyl)-4-methylthiophen-2-yl]phenol

3-fluoro-4-[5-(2-fluoro-4-hydroxyphenyl)-4-methylthiophen-2-yl]phenol (PubChem CID 71624798) has the molecular formula C17H12F2O2S and a molecular weight of 318.34 g/mol. Its IUPAC name is 3-fluoro-4-[5-(2-fluoro-4-hydroxyphenyl)-4-methylthiophen-2-yl]phenol.

Molecular Properties

Compound Name3-fluoro-4-[5-(2-fluoro-4-hydroxyphenyl)-4-methylthiophen-2-yl]phenol
PubChem CID71624798
Molecular FormulaC17H12F2O2S
Molecular Weight318.34 g/mol
Exact Mass318.05
IUPAC Name3-fluoro-4-[5-(2-fluoro-4-hydroxyphenyl)-4-methylthiophen-2-yl]phenol
SMILESCc1cc(-c2ccc(O)cc2F)sc1-c1ccc(O)cc1F
InChIInChI=1S/C17H12F2O2S/c1-9-6-16(12-4-2-10(20)7-14(12)18)22-17(9)13-5-3-11(21)8-15(13)19/h2-8,20-21H,1H3
InChIKeyGNILTJBSDFLHKN-UHFFFAOYSA-N
XLogP5.08
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.34
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[5-(2-fluoro-4-hydroxyphenyl)-4-methylthiophen-2-yl]phenol?
The IUPAC name of 3-fluoro-4-[5-(2-fluoro-4-hydroxyphenyl)-4-methylthiophen-2-yl]phenol (CID 71624798) is 3-fluoro-4-[5-(2-fluoro-4-hydroxyphenyl)-4-methylthiophen-2-yl]phenol.
What is the SMILES notation for 3-fluoro-4-[5-(2-fluoro-4-hydroxyphenyl)-4-methylthiophen-2-yl]phenol?
The canonical SMILES for 3-fluoro-4-[5-(2-fluoro-4-hydroxyphenyl)-4-methylthiophen-2-yl]phenol is Cc1cc(-c2ccc(O)cc2F)sc1-c1ccc(O)cc1F.
What is the InChIKey of 3-fluoro-4-[5-(2-fluoro-4-hydroxyphenyl)-4-methylthiophen-2-yl]phenol?
The InChIKey is GNILTJBSDFLHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2O2S/c1-9-6-16(12-4-2-10(20)7-14(12)18)22-17(9)13-5-3-11(21)8-15(13)19/h2-8,20-21H,1H3.
What are the key properties of 3-fluoro-4-[5-(2-fluoro-4-hydroxyphenyl)-4-methylthiophen-2-yl]phenol?
3-fluoro-4-[5-(2-fluoro-4-hydroxyphenyl)-4-methylthiophen-2-yl]phenol has a molecular weight of 318.34 g/mol, XLogP of 5.08, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[5-(2-fluoro-4-hydroxyphenyl)-4-methylthiophen-2-yl]phenol is sourced from PubChem (CID 71624798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).