2,6-difluoro-4-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)benzonitrile

C14H13F2NO3S — CID 171954071

IUPAC2,6-difluoro-4-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)benzonitrile
SMILESN#Cc1c(F)cc(C2(O)CC3CCC(C2)S3(=O)=O)cc1F
InChIInChI=1S/C14H13F2NO3S/c15-12-3-8(4-13(16)11(12)7-17)14(18)5-9-1-2-10(6-14)21(9,19)20/h3-4,9-10,18H,1-2,5-6H2
InChIKeySRKBWSKQPHXYCB-UHFFFAOYSA-N
MW313.33 g/mol
LogP1.76
Rot. Bonds1

About 2,6-difluoro-4-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)benzonitrile

2,6-difluoro-4-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)benzonitrile (PubChem CID 171954071) has the molecular formula C14H13F2NO3S and a molecular weight of 313.33 g/mol. Its IUPAC name is 2,6-difluoro-4-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)benzonitrile.

Molecular Properties

Compound Name2,6-difluoro-4-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)benzonitrile
PubChem CID171954071
Molecular FormulaC14H13F2NO3S
Molecular Weight313.33 g/mol
Exact Mass313.06
IUPAC Name2,6-difluoro-4-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)benzonitrile
SMILESN#Cc1c(F)cc(C2(O)CC3CCC(C2)S3(=O)=O)cc1F
InChIInChI=1S/C14H13F2NO3S/c15-12-3-8(4-13(16)11(12)7-17)14(18)5-9-1-2-10(6-14)21(9,19)20/h3-4,9-10,18H,1-2,5-6H2
InChIKeySRKBWSKQPHXYCB-UHFFFAOYSA-N
XLogP1.76
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)benzonitrile?
The IUPAC name of 2,6-difluoro-4-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)benzonitrile (CID 171954071) is 2,6-difluoro-4-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)benzonitrile.
What is the SMILES notation for 2,6-difluoro-4-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)benzonitrile?
The canonical SMILES for 2,6-difluoro-4-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)benzonitrile is N#Cc1c(F)cc(C2(O)CC3CCC(C2)S3(=O)=O)cc1F.
What is the InChIKey of 2,6-difluoro-4-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)benzonitrile?
The InChIKey is SRKBWSKQPHXYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO3S/c15-12-3-8(4-13(16)11(12)7-17)14(18)5-9-1-2-10(6-14)21(9,19)20/h3-4,9-10,18H,1-2,5-6H2.
What are the key properties of 2,6-difluoro-4-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)benzonitrile?
2,6-difluoro-4-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)benzonitrile has a molecular weight of 313.33 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)benzonitrile is sourced from PubChem (CID 171954071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).