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

C15H14F3NO3S — CID 171956735

IUPAC4-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C2(O)CC3CCC(C2)S3(=O)=O)cc1C(F)(F)F
InChIInChI=1S/C15H14F3NO3S/c16-15(17,18)13-5-10(2-1-9(13)8-19)14(20)6-11-3-4-12(7-14)23(11,21)22/h1-2,5,11-12,20H,3-4,6-7H2
InChIKeyJYGZQAUJPSRIEQ-UHFFFAOYSA-N
MW345.34 g/mol
LogP2.50
Rot. Bonds1

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

4-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 171956735) has the molecular formula C15H14F3NO3S and a molecular weight of 345.34 g/mol. Its IUPAC name is 4-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID171956735
Molecular FormulaC15H14F3NO3S
Molecular Weight345.34 g/mol
Exact Mass345.06
IUPAC Name4-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C2(O)CC3CCC(C2)S3(=O)=O)cc1C(F)(F)F
InChIInChI=1S/C15H14F3NO3S/c16-15(17,18)13-5-10(2-1-9(13)8-19)14(20)6-11-3-4-12(7-14)23(11,21)22/h1-2,5,11-12,20H,3-4,6-7H2
InChIKeyJYGZQAUJPSRIEQ-UHFFFAOYSA-N
XLogP2.50
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.34
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)benzonitrile (CID 171956735) is 4-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(C2(O)CC3CCC(C2)S3(=O)=O)cc1C(F)(F)F.
What is the InChIKey of 4-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is JYGZQAUJPSRIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO3S/c16-15(17,18)13-5-10(2-1-9(13)8-19)14(20)6-11-3-4-12(7-14)23(11,21)22/h1-2,5,11-12,20H,3-4,6-7H2.
What are the key properties of 4-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)benzonitrile?
4-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 345.34 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171956735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).