3-(2,2-difluoroethenyl)spiro[3H-1-benzothiophene-2,1'-cyclopentane]

C14H14F2S — CID 166440626

IUPAC3-(2,2-difluoroethenyl)spiro[3H-1-benzothiophene-2,1'-cyclopentane]
SMILESFC(F)=CC1c2ccccc2SC12CCCC2
InChIInChI=1S/C14H14F2S/c15-13(16)9-11-10-5-1-2-6-12(10)17-14(11)7-3-4-8-14/h1-2,5-6,9,11H,3-4,7-8H2
InChIKeyPBVFPFDEXHUTHI-UHFFFAOYSA-N
MW252.33 g/mol
LogP4.97
Rot. Bonds1

About 3-(2,2-difluoroethenyl)spiro[3H-1-benzothiophene-2,1'-cyclopentane]

3-(2,2-difluoroethenyl)spiro[3H-1-benzothiophene-2,1'-cyclopentane] (PubChem CID 166440626) has the molecular formula C14H14F2S and a molecular weight of 252.33 g/mol. Its IUPAC name is 3-(2,2-difluoroethenyl)spiro[3H-1-benzothiophene-2,1'-cyclopentane].

Molecular Properties

Compound Name3-(2,2-difluoroethenyl)spiro[3H-1-benzothiophene-2,1'-cyclopentane]
PubChem CID166440626
Molecular FormulaC14H14F2S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name3-(2,2-difluoroethenyl)spiro[3H-1-benzothiophene-2,1'-cyclopentane]
SMILESFC(F)=CC1c2ccccc2SC12CCCC2
InChIInChI=1S/C14H14F2S/c15-13(16)9-11-10-5-1-2-6-12(10)17-14(11)7-3-4-8-14/h1-2,5-6,9,11H,3-4,7-8H2
InChIKeyPBVFPFDEXHUTHI-UHFFFAOYSA-N
XLogP4.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethenyl)spiro[3H-1-benzothiophene-2,1'-cyclopentane]?
The IUPAC name of 3-(2,2-difluoroethenyl)spiro[3H-1-benzothiophene-2,1'-cyclopentane] (CID 166440626) is 3-(2,2-difluoroethenyl)spiro[3H-1-benzothiophene-2,1'-cyclopentane].
What is the SMILES notation for 3-(2,2-difluoroethenyl)spiro[3H-1-benzothiophene-2,1'-cyclopentane]?
The canonical SMILES for 3-(2,2-difluoroethenyl)spiro[3H-1-benzothiophene-2,1'-cyclopentane] is FC(F)=CC1c2ccccc2SC12CCCC2.
What is the InChIKey of 3-(2,2-difluoroethenyl)spiro[3H-1-benzothiophene-2,1'-cyclopentane]?
The InChIKey is PBVFPFDEXHUTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2S/c15-13(16)9-11-10-5-1-2-6-12(10)17-14(11)7-3-4-8-14/h1-2,5-6,9,11H,3-4,7-8H2.
What are the key properties of 3-(2,2-difluoroethenyl)spiro[3H-1-benzothiophene-2,1'-cyclopentane]?
3-(2,2-difluoroethenyl)spiro[3H-1-benzothiophene-2,1'-cyclopentane] has a molecular weight of 252.33 g/mol, XLogP of 4.97, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethenyl)spiro[3H-1-benzothiophene-2,1'-cyclopentane] is sourced from PubChem (CID 166440626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).