2,5-difluoro-4-(3-hydroxy-8-thiabicyclo[3.2.1]octan-3-yl)benzonitrile

C14H13F2NOS — CID 171954094

IUPAC2,5-difluoro-4-(3-hydroxy-8-thiabicyclo[3.2.1]octan-3-yl)benzonitrile
SMILESN#Cc1cc(F)c(C2(O)CC3CCC(C2)S3)cc1F
InChIInChI=1S/C14H13F2NOS/c15-12-4-11(13(16)3-8(12)7-17)14(18)5-9-1-2-10(6-14)19-9/h3-4,9-10,18H,1-2,5-6H2
InChIKeyBBJBQTYAAJJHHU-UHFFFAOYSA-N
MW281.33 g/mol
LogP3.08
Rot. Bonds1

About 2,5-difluoro-4-(3-hydroxy-8-thiabicyclo[3.2.1]octan-3-yl)benzonitrile

2,5-difluoro-4-(3-hydroxy-8-thiabicyclo[3.2.1]octan-3-yl)benzonitrile (PubChem CID 171954094) has the molecular formula C14H13F2NOS and a molecular weight of 281.33 g/mol. Its IUPAC name is 2,5-difluoro-4-(3-hydroxy-8-thiabicyclo[3.2.1]octan-3-yl)benzonitrile.

Molecular Properties

Compound Name2,5-difluoro-4-(3-hydroxy-8-thiabicyclo[3.2.1]octan-3-yl)benzonitrile
PubChem CID171954094
Molecular FormulaC14H13F2NOS
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name2,5-difluoro-4-(3-hydroxy-8-thiabicyclo[3.2.1]octan-3-yl)benzonitrile
SMILESN#Cc1cc(F)c(C2(O)CC3CCC(C2)S3)cc1F
InChIInChI=1S/C14H13F2NOS/c15-12-4-11(13(16)3-8(12)7-17)14(18)5-9-1-2-10(6-14)19-9/h3-4,9-10,18H,1-2,5-6H2
InChIKeyBBJBQTYAAJJHHU-UHFFFAOYSA-N
XLogP3.08
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-(3-hydroxy-8-thiabicyclo[3.2.1]octan-3-yl)benzonitrile?
The IUPAC name of 2,5-difluoro-4-(3-hydroxy-8-thiabicyclo[3.2.1]octan-3-yl)benzonitrile (CID 171954094) is 2,5-difluoro-4-(3-hydroxy-8-thiabicyclo[3.2.1]octan-3-yl)benzonitrile.
What is the SMILES notation for 2,5-difluoro-4-(3-hydroxy-8-thiabicyclo[3.2.1]octan-3-yl)benzonitrile?
The canonical SMILES for 2,5-difluoro-4-(3-hydroxy-8-thiabicyclo[3.2.1]octan-3-yl)benzonitrile is N#Cc1cc(F)c(C2(O)CC3CCC(C2)S3)cc1F.
What is the InChIKey of 2,5-difluoro-4-(3-hydroxy-8-thiabicyclo[3.2.1]octan-3-yl)benzonitrile?
The InChIKey is BBJBQTYAAJJHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NOS/c15-12-4-11(13(16)3-8(12)7-17)14(18)5-9-1-2-10(6-14)19-9/h3-4,9-10,18H,1-2,5-6H2.
What are the key properties of 2,5-difluoro-4-(3-hydroxy-8-thiabicyclo[3.2.1]octan-3-yl)benzonitrile?
2,5-difluoro-4-(3-hydroxy-8-thiabicyclo[3.2.1]octan-3-yl)benzonitrile has a molecular weight of 281.33 g/mol, XLogP of 3.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-(3-hydroxy-8-thiabicyclo[3.2.1]octan-3-yl)benzonitrile is sourced from PubChem (CID 171954094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).