5-tert-butyl-2-(4-fluorophenyl)-1,3-dithiane

C14H19FS2 — CID 10015993

IUPAC5-tert-butyl-2-(4-fluorophenyl)-1,3-dithiane
SMILESCC(C)(C)C1CSC(c2ccc(F)cc2)SC1
InChIInChI=1S/C14H19FS2/c1-14(2,3)11-8-16-13(17-9-11)10-4-6-12(15)7-5-10/h4-7,11,13H,8-9H2,1-3H3
InChIKeyMFJQBAHBCVIQEE-UHFFFAOYSA-N
MW270.44 g/mol
LogP4.97
Rot. Bonds1

About 5-tert-butyl-2-(4-fluorophenyl)-1,3-dithiane

5-tert-butyl-2-(4-fluorophenyl)-1,3-dithiane (PubChem CID 10015993) has the molecular formula C14H19FS2 and a molecular weight of 270.44 g/mol. Its IUPAC name is 5-tert-butyl-2-(4-fluorophenyl)-1,3-dithiane.

Molecular Properties

Compound Name5-tert-butyl-2-(4-fluorophenyl)-1,3-dithiane
PubChem CID10015993
Molecular FormulaC14H19FS2
Molecular Weight270.44 g/mol
Exact Mass270.09
IUPAC Name5-tert-butyl-2-(4-fluorophenyl)-1,3-dithiane
SMILESCC(C)(C)C1CSC(c2ccc(F)cc2)SC1
InChIInChI=1S/C14H19FS2/c1-14(2,3)11-8-16-13(17-9-11)10-4-6-12(15)7-5-10/h4-7,11,13H,8-9H2,1-3H3
InChIKeyMFJQBAHBCVIQEE-UHFFFAOYSA-N
XLogP4.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-tert-butyl-2-(4-fluorophenyl)-1,3-dithiane 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 5-tert-butyl-2-(4-fluorophenyl)-1,3-dithiane?
The IUPAC name of 5-tert-butyl-2-(4-fluorophenyl)-1,3-dithiane (CID 10015993) is 5-tert-butyl-2-(4-fluorophenyl)-1,3-dithiane.
What is the SMILES notation for 5-tert-butyl-2-(4-fluorophenyl)-1,3-dithiane?
The canonical SMILES for 5-tert-butyl-2-(4-fluorophenyl)-1,3-dithiane is CC(C)(C)C1CSC(c2ccc(F)cc2)SC1.
What is the InChIKey of 5-tert-butyl-2-(4-fluorophenyl)-1,3-dithiane?
The InChIKey is MFJQBAHBCVIQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FS2/c1-14(2,3)11-8-16-13(17-9-11)10-4-6-12(15)7-5-10/h4-7,11,13H,8-9H2,1-3H3.
What are the key properties of 5-tert-butyl-2-(4-fluorophenyl)-1,3-dithiane?
5-tert-butyl-2-(4-fluorophenyl)-1,3-dithiane has a molecular weight of 270.44 g/mol, XLogP of 4.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(4-fluorophenyl)-1,3-dithiane is sourced from PubChem (CID 10015993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).