5-tert-butyl-2-[4-(3-fluoroprop-1-ynyl)phenyl]-2-methyl-1,3-dithiane 1,1,3,3-tetraoxide

C18H23FO4S2 — CID 91370249

IUPAC5-tert-butyl-2-[4-(3-fluoroprop-1-ynyl)phenyl]-2-methyl-1,3-dithiane 1,1,3,3-tetraoxide
SMILESCC(C)(C)C1CS(=O)(=O)C(C)(c2ccc(C#CCF)cc2)S(=O)(=O)C1
InChIInChI=1S/C18H23FO4S2/c1-17(2,3)16-12-24(20,21)18(4,25(22,23)13-16)15-9-7-14(8-10-15)6-5-11-19/h7-10,16H,11-13H2,1-4H3
InChIKeyIKSCSTXFMUEWCE-UHFFFAOYSA-N
MW386.51 g/mol
LogP2.69
Rot. Bonds1

About 5-tert-butyl-2-[4-(3-fluoroprop-1-ynyl)phenyl]-2-methyl-1,3-dithiane 1,1,3,3-tetraoxide

5-tert-butyl-2-[4-(3-fluoroprop-1-ynyl)phenyl]-2-methyl-1,3-dithiane 1,1,3,3-tetraoxide (PubChem CID 91370249) has the molecular formula C18H23FO4S2 and a molecular weight of 386.51 g/mol. Its IUPAC name is 5-tert-butyl-2-[4-(3-fluoroprop-1-ynyl)phenyl]-2-methyl-1,3-dithiane 1,1,3,3-tetraoxide.

Molecular Properties

Compound Name5-tert-butyl-2-[4-(3-fluoroprop-1-ynyl)phenyl]-2-methyl-1,3-dithiane 1,1,3,3-tetraoxide
PubChem CID91370249
Molecular FormulaC18H23FO4S2
Molecular Weight386.51 g/mol
Exact Mass386.10
IUPAC Name5-tert-butyl-2-[4-(3-fluoroprop-1-ynyl)phenyl]-2-methyl-1,3-dithiane 1,1,3,3-tetraoxide
SMILESCC(C)(C)C1CS(=O)(=O)C(C)(c2ccc(C#CCF)cc2)S(=O)(=O)C1
InChIInChI=1S/C18H23FO4S2/c1-17(2,3)16-12-24(20,21)18(4,25(22,23)13-16)15-9-7-14(8-10-15)6-5-11-19/h7-10,16H,11-13H2,1-4H3
InChIKeyIKSCSTXFMUEWCE-UHFFFAOYSA-N
XLogP2.69
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.51
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[4-(3-fluoroprop-1-ynyl)phenyl]-2-methyl-1,3-dithiane 1,1,3,3-tetraoxide?
The IUPAC name of 5-tert-butyl-2-[4-(3-fluoroprop-1-ynyl)phenyl]-2-methyl-1,3-dithiane 1,1,3,3-tetraoxide (CID 91370249) is 5-tert-butyl-2-[4-(3-fluoroprop-1-ynyl)phenyl]-2-methyl-1,3-dithiane 1,1,3,3-tetraoxide.
What is the SMILES notation for 5-tert-butyl-2-[4-(3-fluoroprop-1-ynyl)phenyl]-2-methyl-1,3-dithiane 1,1,3,3-tetraoxide?
The canonical SMILES for 5-tert-butyl-2-[4-(3-fluoroprop-1-ynyl)phenyl]-2-methyl-1,3-dithiane 1,1,3,3-tetraoxide is CC(C)(C)C1CS(=O)(=O)C(C)(c2ccc(C#CCF)cc2)S(=O)(=O)C1.
What is the InChIKey of 5-tert-butyl-2-[4-(3-fluoroprop-1-ynyl)phenyl]-2-methyl-1,3-dithiane 1,1,3,3-tetraoxide?
The InChIKey is IKSCSTXFMUEWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FO4S2/c1-17(2,3)16-12-24(20,21)18(4,25(22,23)13-16)15-9-7-14(8-10-15)6-5-11-19/h7-10,16H,11-13H2,1-4H3.
What are the key properties of 5-tert-butyl-2-[4-(3-fluoroprop-1-ynyl)phenyl]-2-methyl-1,3-dithiane 1,1,3,3-tetraoxide?
5-tert-butyl-2-[4-(3-fluoroprop-1-ynyl)phenyl]-2-methyl-1,3-dithiane 1,1,3,3-tetraoxide has a molecular weight of 386.51 g/mol, XLogP of 2.69, 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-(3-fluoroprop-1-ynyl)phenyl]-2-methyl-1,3-dithiane 1,1,3,3-tetraoxide is sourced from PubChem (CID 91370249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).