3-(4-fluoro-3-methylphenyl)-2-methylthian-3-ol

C13H17FOS — CID 79952551

IUPAC3-(4-fluoro-3-methylphenyl)-2-methylthian-3-ol
SMILESCc1cc(C2(O)CCCSC2C)ccc1F
InChIInChI=1S/C13H17FOS/c1-9-8-11(4-5-12(9)14)13(15)6-3-7-16-10(13)2/h4-5,8,10,15H,3,6-7H2,1-2H3
InChIKeyFKMMYYAPLCEQGX-UHFFFAOYSA-N
MW240.34 g/mol
LogP3.24
Rot. Bonds1

About 3-(4-fluoro-3-methylphenyl)-2-methylthian-3-ol

3-(4-fluoro-3-methylphenyl)-2-methylthian-3-ol (PubChem CID 79952551) has the molecular formula C13H17FOS and a molecular weight of 240.34 g/mol. Its IUPAC name is 3-(4-fluoro-3-methylphenyl)-2-methylthian-3-ol.

Molecular Properties

Compound Name3-(4-fluoro-3-methylphenyl)-2-methylthian-3-ol
PubChem CID79952551
Molecular FormulaC13H17FOS
Molecular Weight240.34 g/mol
Exact Mass240.10
IUPAC Name3-(4-fluoro-3-methylphenyl)-2-methylthian-3-ol
SMILESCc1cc(C2(O)CCCSC2C)ccc1F
InChIInChI=1S/C13H17FOS/c1-9-8-11(4-5-12(9)14)13(15)6-3-7-16-10(13)2/h4-5,8,10,15H,3,6-7H2,1-2H3
InChIKeyFKMMYYAPLCEQGX-UHFFFAOYSA-N
XLogP3.24
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(4-fluoro-3-methylphenyl)-2-methylthian-3-ol 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 3-(4-fluoro-3-methylphenyl)-2-methylthian-3-ol?
The IUPAC name of 3-(4-fluoro-3-methylphenyl)-2-methylthian-3-ol (CID 79952551) is 3-(4-fluoro-3-methylphenyl)-2-methylthian-3-ol.
What is the SMILES notation for 3-(4-fluoro-3-methylphenyl)-2-methylthian-3-ol?
The canonical SMILES for 3-(4-fluoro-3-methylphenyl)-2-methylthian-3-ol is Cc1cc(C2(O)CCCSC2C)ccc1F.
What is the InChIKey of 3-(4-fluoro-3-methylphenyl)-2-methylthian-3-ol?
The InChIKey is FKMMYYAPLCEQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FOS/c1-9-8-11(4-5-12(9)14)13(15)6-3-7-16-10(13)2/h4-5,8,10,15H,3,6-7H2,1-2H3.
What are the key properties of 3-(4-fluoro-3-methylphenyl)-2-methylthian-3-ol?
3-(4-fluoro-3-methylphenyl)-2-methylthian-3-ol has a molecular weight of 240.34 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-methylphenyl)-2-methylthian-3-ol is sourced from PubChem (CID 79952551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).