6-(4-fluorophenyl)sulfanyl-2-oxaspiro[3.3]heptane-6-carbonitrile

C13H12FNOS — CID 115384886

IUPAC6-(4-fluorophenyl)sulfanyl-2-oxaspiro[3.3]heptane-6-carbonitrile
SMILESN#CC1(Sc2ccc(F)cc2)CC2(COC2)C1
InChIInChI=1S/C13H12FNOS/c14-10-1-3-11(4-2-10)17-13(7-15)5-12(6-13)8-16-9-12/h1-4H,5-6,8-9H2
InChIKeyHWDYUNHGHMFLIW-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.99
Rot. Bonds2

About 6-(4-fluorophenyl)sulfanyl-2-oxaspiro[3.3]heptane-6-carbonitrile

6-(4-fluorophenyl)sulfanyl-2-oxaspiro[3.3]heptane-6-carbonitrile (PubChem CID 115384886) has the molecular formula C13H12FNOS and a molecular weight of 249.31 g/mol. Its IUPAC name is 6-(4-fluorophenyl)sulfanyl-2-oxaspiro[3.3]heptane-6-carbonitrile.

Molecular Properties

Compound Name6-(4-fluorophenyl)sulfanyl-2-oxaspiro[3.3]heptane-6-carbonitrile
PubChem CID115384886
Molecular FormulaC13H12FNOS
Molecular Weight249.31 g/mol
Exact Mass249.06
IUPAC Name6-(4-fluorophenyl)sulfanyl-2-oxaspiro[3.3]heptane-6-carbonitrile
SMILESN#CC1(Sc2ccc(F)cc2)CC2(COC2)C1
InChIInChI=1S/C13H12FNOS/c14-10-1-3-11(4-2-10)17-13(7-15)5-12(6-13)8-16-9-12/h1-4H,5-6,8-9H2
InChIKeyHWDYUNHGHMFLIW-UHFFFAOYSA-N
XLogP2.99
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)sulfanyl-2-oxaspiro[3.3]heptane-6-carbonitrile?
The IUPAC name of 6-(4-fluorophenyl)sulfanyl-2-oxaspiro[3.3]heptane-6-carbonitrile (CID 115384886) is 6-(4-fluorophenyl)sulfanyl-2-oxaspiro[3.3]heptane-6-carbonitrile.
What is the SMILES notation for 6-(4-fluorophenyl)sulfanyl-2-oxaspiro[3.3]heptane-6-carbonitrile?
The canonical SMILES for 6-(4-fluorophenyl)sulfanyl-2-oxaspiro[3.3]heptane-6-carbonitrile is N#CC1(Sc2ccc(F)cc2)CC2(COC2)C1.
What is the InChIKey of 6-(4-fluorophenyl)sulfanyl-2-oxaspiro[3.3]heptane-6-carbonitrile?
The InChIKey is HWDYUNHGHMFLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNOS/c14-10-1-3-11(4-2-10)17-13(7-15)5-12(6-13)8-16-9-12/h1-4H,5-6,8-9H2.
What are the key properties of 6-(4-fluorophenyl)sulfanyl-2-oxaspiro[3.3]heptane-6-carbonitrile?
6-(4-fluorophenyl)sulfanyl-2-oxaspiro[3.3]heptane-6-carbonitrile has a molecular weight of 249.31 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)sulfanyl-2-oxaspiro[3.3]heptane-6-carbonitrile is sourced from PubChem (CID 115384886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).