5,7-ditert-butyl-3-fluoro-2,3-dihydrothieno[3,4-b][1,4]dithiine

C14H21FS3 — CID 129208834

IUPAC5,7-ditert-butyl-3-fluoro-2,3-dihydrothieno[3,4-b][1,4]dithiine
SMILESCC(C)(C)c1sc(C(C)(C)C)c2c1SCC(F)S2
InChIInChI=1S/C14H21FS3/c1-13(2,3)11-9-10(17-8(15)7-16-9)12(18-11)14(4,5)6/h8H,7H2,1-6H3
InChIKeyWRHGDZDNMGDUMK-UHFFFAOYSA-N
MW304.52 g/mol
LogP5.84
Rot. Bonds

About 5,7-ditert-butyl-3-fluoro-2,3-dihydrothieno[3,4-b][1,4]dithiine

5,7-ditert-butyl-3-fluoro-2,3-dihydrothieno[3,4-b][1,4]dithiine (PubChem CID 129208834) has the molecular formula C14H21FS3 and a molecular weight of 304.52 g/mol. Its IUPAC name is 5,7-ditert-butyl-3-fluoro-2,3-dihydrothieno[3,4-b][1,4]dithiine.

Molecular Properties

Compound Name5,7-ditert-butyl-3-fluoro-2,3-dihydrothieno[3,4-b][1,4]dithiine
PubChem CID129208834
Molecular FormulaC14H21FS3
Molecular Weight304.52 g/mol
Exact Mass304.08
IUPAC Name5,7-ditert-butyl-3-fluoro-2,3-dihydrothieno[3,4-b][1,4]dithiine
SMILESCC(C)(C)c1sc(C(C)(C)C)c2c1SCC(F)S2
InChIInChI=1S/C14H21FS3/c1-13(2,3)11-9-10(17-8(15)7-16-9)12(18-11)14(4,5)6/h8H,7H2,1-6H3
InChIKeyWRHGDZDNMGDUMK-UHFFFAOYSA-N
XLogP5.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.52
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,7-ditert-butyl-3-fluoro-2,3-dihydrothieno[3,4-b][1,4]dithiine?
The IUPAC name of 5,7-ditert-butyl-3-fluoro-2,3-dihydrothieno[3,4-b][1,4]dithiine (CID 129208834) is 5,7-ditert-butyl-3-fluoro-2,3-dihydrothieno[3,4-b][1,4]dithiine.
What is the SMILES notation for 5,7-ditert-butyl-3-fluoro-2,3-dihydrothieno[3,4-b][1,4]dithiine?
The canonical SMILES for 5,7-ditert-butyl-3-fluoro-2,3-dihydrothieno[3,4-b][1,4]dithiine is CC(C)(C)c1sc(C(C)(C)C)c2c1SCC(F)S2.
What is the InChIKey of 5,7-ditert-butyl-3-fluoro-2,3-dihydrothieno[3,4-b][1,4]dithiine?
The InChIKey is WRHGDZDNMGDUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FS3/c1-13(2,3)11-9-10(17-8(15)7-16-9)12(18-11)14(4,5)6/h8H,7H2,1-6H3.
What are the key properties of 5,7-ditert-butyl-3-fluoro-2,3-dihydrothieno[3,4-b][1,4]dithiine?
5,7-ditert-butyl-3-fluoro-2,3-dihydrothieno[3,4-b][1,4]dithiine has a molecular weight of 304.52 g/mol, XLogP of 5.84, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-ditert-butyl-3-fluoro-2,3-dihydrothieno[3,4-b][1,4]dithiine is sourced from PubChem (CID 129208834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).