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

C14H19FO4S2 — CID 10314837

IUPAC5-tert-butyl-2-(4-fluorophenyl)-1,3-dithiane 1,1,3,3-tetraoxide
SMILESCC(C)(C)C1CS(=O)(=O)C(c2ccc(F)cc2)S(=O)(=O)C1
InChIInChI=1S/C14H19FO4S2/c1-14(2,3)11-8-20(16,17)13(21(18,19)9-11)10-4-6-12(15)7-5-10/h4-7,11,13H,8-9H2,1-3H3
InChIKeyPMAZLRYYPLBLBN-UHFFFAOYSA-N
MW334.43 g/mol
LogP2.33
Rot. Bonds1

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

5-tert-butyl-2-(4-fluorophenyl)-1,3-dithiane 1,1,3,3-tetraoxide (PubChem CID 10314837) has the molecular formula C14H19FO4S2 and a molecular weight of 334.43 g/mol. Its IUPAC name is 5-tert-butyl-2-(4-fluorophenyl)-1,3-dithiane 1,1,3,3-tetraoxide.

Molecular Properties

Compound Name5-tert-butyl-2-(4-fluorophenyl)-1,3-dithiane 1,1,3,3-tetraoxide
PubChem CID10314837
Molecular FormulaC14H19FO4S2
Molecular Weight334.43 g/mol
Exact Mass334.07
IUPAC Name5-tert-butyl-2-(4-fluorophenyl)-1,3-dithiane 1,1,3,3-tetraoxide
SMILESCC(C)(C)C1CS(=O)(=O)C(c2ccc(F)cc2)S(=O)(=O)C1
InChIInChI=1S/C14H19FO4S2/c1-14(2,3)11-8-20(16,17)13(21(18,19)9-11)10-4-6-12(15)7-5-10/h4-7,11,13H,8-9H2,1-3H3
InChIKeyPMAZLRYYPLBLBN-UHFFFAOYSA-N
XLogP2.33
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(4-fluorophenyl)-1,3-dithiane 1,1,3,3-tetraoxide?
The IUPAC name of 5-tert-butyl-2-(4-fluorophenyl)-1,3-dithiane 1,1,3,3-tetraoxide (CID 10314837) is 5-tert-butyl-2-(4-fluorophenyl)-1,3-dithiane 1,1,3,3-tetraoxide.
What is the SMILES notation for 5-tert-butyl-2-(4-fluorophenyl)-1,3-dithiane 1,1,3,3-tetraoxide?
The canonical SMILES for 5-tert-butyl-2-(4-fluorophenyl)-1,3-dithiane 1,1,3,3-tetraoxide is CC(C)(C)C1CS(=O)(=O)C(c2ccc(F)cc2)S(=O)(=O)C1.
What is the InChIKey of 5-tert-butyl-2-(4-fluorophenyl)-1,3-dithiane 1,1,3,3-tetraoxide?
The InChIKey is PMAZLRYYPLBLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO4S2/c1-14(2,3)11-8-20(16,17)13(21(18,19)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 1,1,3,3-tetraoxide?
5-tert-butyl-2-(4-fluorophenyl)-1,3-dithiane 1,1,3,3-tetraoxide has a molecular weight of 334.43 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(4-fluorophenyl)-1,3-dithiane 1,1,3,3-tetraoxide is sourced from PubChem (CID 10314837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).