2,2-difluoro-5-(5-propan-2-ylthiophen-2-yl)-1,3-benzodioxole

C14H12F2O2S — CID 58688870

IUPAC2,2-difluoro-5-(5-propan-2-ylthiophen-2-yl)-1,3-benzodioxole
SMILESCC(C)c1ccc(-c2ccc3c(c2)OC(F)(F)O3)s1
InChIInChI=1S/C14H12F2O2S/c1-8(2)12-5-6-13(19-12)9-3-4-10-11(7-9)18-14(15,16)17-10/h3-8H,1-2H3
InChIKeySBEKFUOTYRGYED-UHFFFAOYSA-N
MW282.31 g/mol
LogP4.86
Rot. Bonds2

About 2,2-difluoro-5-(5-propan-2-ylthiophen-2-yl)-1,3-benzodioxole

2,2-difluoro-5-(5-propan-2-ylthiophen-2-yl)-1,3-benzodioxole (PubChem CID 58688870) has the molecular formula C14H12F2O2S and a molecular weight of 282.31 g/mol. Its IUPAC name is 2,2-difluoro-5-(5-propan-2-ylthiophen-2-yl)-1,3-benzodioxole.

Molecular Properties

Compound Name2,2-difluoro-5-(5-propan-2-ylthiophen-2-yl)-1,3-benzodioxole
PubChem CID58688870
Molecular FormulaC14H12F2O2S
Molecular Weight282.31 g/mol
Exact Mass282.05
IUPAC Name2,2-difluoro-5-(5-propan-2-ylthiophen-2-yl)-1,3-benzodioxole
SMILESCC(C)c1ccc(-c2ccc3c(c2)OC(F)(F)O3)s1
InChIInChI=1S/C14H12F2O2S/c1-8(2)12-5-6-13(19-12)9-3-4-10-11(7-9)18-14(15,16)17-10/h3-8H,1-2H3
InChIKeySBEKFUOTYRGYED-UHFFFAOYSA-N
XLogP4.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-5-(5-propan-2-ylthiophen-2-yl)-1,3-benzodioxole?
The IUPAC name of 2,2-difluoro-5-(5-propan-2-ylthiophen-2-yl)-1,3-benzodioxole (CID 58688870) is 2,2-difluoro-5-(5-propan-2-ylthiophen-2-yl)-1,3-benzodioxole.
What is the SMILES notation for 2,2-difluoro-5-(5-propan-2-ylthiophen-2-yl)-1,3-benzodioxole?
The canonical SMILES for 2,2-difluoro-5-(5-propan-2-ylthiophen-2-yl)-1,3-benzodioxole is CC(C)c1ccc(-c2ccc3c(c2)OC(F)(F)O3)s1.
What is the InChIKey of 2,2-difluoro-5-(5-propan-2-ylthiophen-2-yl)-1,3-benzodioxole?
The InChIKey is SBEKFUOTYRGYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2O2S/c1-8(2)12-5-6-13(19-12)9-3-4-10-11(7-9)18-14(15,16)17-10/h3-8H,1-2H3.
What are the key properties of 2,2-difluoro-5-(5-propan-2-ylthiophen-2-yl)-1,3-benzodioxole?
2,2-difluoro-5-(5-propan-2-ylthiophen-2-yl)-1,3-benzodioxole has a molecular weight of 282.31 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-5-(5-propan-2-ylthiophen-2-yl)-1,3-benzodioxole is sourced from PubChem (CID 58688870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).